5330286 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 8 8 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 17 17 18 18 19 20 21 21 21 22 23 23 23 24 24 24 26 26 27 27 28 28 29 29 29 30 31 31 32 33 16 22 10 15 16 15 25 23 24 28 26 27 55 20 25 25 30 56 30 32 11 12 34 13 35 36 14 37 38 14 39 40 41 42 17 18 19 20 19 22 21 43 48 49 50 29 26 44 45 27 46 47 51 52 53 54 31 32 57 58 59 33 33 60 61 62 2 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 2.866 2 4.5981 6.358 11.6 13.3359 7.2641 8.1282 9 4.5981 3.7891 5.4071 4.0981 5.0981 5.4641 3.732 5.4641 3.732 4.5981 6.358 4.5981 2.866 12.4641 11.6038 7.2641 13.332 12.4718 10.732 2.866 8.9962 10.7282 9.868 9.8602 5.1505 3.4791 3.2227 5.9735 5.7171 3.4916 4.1629 5.0333 5.7045 6.3509 12.0637 12.8608 11.394 10.9929 5.2181 4.5981 3.9781 13.5418 13.943 12.8721 12.0751 13.874 8.1258 3.486 2.866 2.246 11.2639 9.8703 9.8578 -0.4601 1.0398 -0.4601 -0.4948 1.5023 2.4956 1.0607 -0.4843 1.0124 -1.4602 -2.0479 -2.0479 -2.999 -2.999 0.0399 0.0399 1.0398 1.0398 1.5398 1.5745 2.5398 1.5398 0.999 2.5023 0.019 1.4957 2.999 1.0057 2.5398 0.0124 0.0057 1.509 -0.491 -1.1787 -1.511 -2.3001 -2.3001 -1.511 -3.1279 -3.6156 -3.6156 -3.1279 2.1945 0.5256 0.5225 3.0858 2.397 2.5398 3.1598 2.5398 0.9122 1.601 3.4724 3.4755 2.8036 -1.1043 2.5398 3.1598 2.5398 -0.3064 2.129 -1.111 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 7 7 9 9 15 16 17 17 18 28 28 30 31 15 16 15 25 20 25 30 32 17 18 19 20 19 31 32 33 33 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 775 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0000000000000000000000000000001800000002C58B100000000000081E000001E00100000000C2CC19A043FF097C81000A802B77774008280293112A009D8A13874D88868FAC8D9D1942408689702C8C9261000000800000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-yl-2-pyridyl)amino]pyrido[2,3-d]pyrimidin-7-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-acetyl-8-cyclopentyl-5-methyl-2-[[5-(1-piperazinyl)-2-pyridinyl]amino]-7-pyrido[2,3-d]pyrimidinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrido[2,3-d]pyrimidin-7-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrido[2,3-d]pyrimidin-7-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-cyclopentyl-6-ethanoyl-5-methyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrido[2,3-d]pyrimidin-7-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazino-2-pyridyl)amino]pyrido[2,3-d]pyrimidin-7-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H29N7O2/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AHJRHEGDXFFMBM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 447.23827319 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H29N7O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 447.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(=O)N(C2=NC(=NC=C12)NC3=NC=C(C=C3)N4CCNCC4)C5CCCC5)C(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(=O)N(C2=NC(=NC=C12)NC3=NC=C(C=C3)N4CCNCC4)C5CCCC5)C(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 103 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 447.23827319 33 0 0 0 0 0 0 0 1 -1