69560862 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 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 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 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 11 11 11 12 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 18 18 19 19 19 20 21 22 23 23 24 25 26 7 9 35 10 18 10 25 20 21 50 6 8 10 27 7 28 29 11 30 9 31 32 33 34 36 37 38 13 14 39 40 15 41 42 17 22 16 43 44 17 45 46 23 20 24 21 22 26 25 24 47 26 48 49 51 52 1 1 1 1 2 2 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 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 2 1 1 1 1 5 6 8 10 27 3 1 7 1 6 11 30 3 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 2.62 6.12 6.12 8.5918 4.62 4.12 3.12 4.12 3.12 5.62 2.62 12.1869 13.093 11.2929 13.093 12.1869 11.2929 7.12 9.5609 7.62 8.6949 10.4269 10.4269 7.7871 7.12 9.5609 4.93 4.0123 4.7026 2.5 4.7026 4.0123 3.2277 2.5374 2 2.0831 2.31 3.1569 11.7823 12.5805 13.302 13.7038 13.7038 13.302 12.5805 11.7823 10.4269 10.4269 7.6592 9.0533 7.43 9.024 -0.7503 0.1158 -1.6163 -0.5411 -0.7503 -1.6163 -1.6163 0.1158 0.1158 -0.7503 -2.4823 0.413 0.9268 0.9477 1.9685 2.4823 1.9477 0.1158 0.9477 -0.7503 0.4477 0.4477 2.4477 0.8528 -1.6163 1.9477 -0.2133 -2.2269 -1.8284 -1.6163 0.3278 0.7263 0.7263 0.3278 -0.7503 -2.1723 -3.0193 -2.7923 -0.0568 -0.066 0.3432 1.0329 1.8624 2.5522 2.9613 2.9521 -0.1723 3.0677 1.4594 -0.9551 -2.1532 2.2577 8 8 8 8 8 8 3 3 8 8 8 8 8 8 8 8 8 8 2 2 3 3 4 4 5 7 14 14 17 18 18 19 19 20 21 23 10 18 10 25 20 21 10 11 17 22 23 20 24 22 26 25 24 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 483 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B80000000000000000000000000000001600000003C7881000000000058C1FC00001C00100000000D28C11F043FD0B6C99000A0033667640082802D3112A009D9A03874988868E2C0D9D1942408689002C8C8271080C00EC0000200001000008000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-methyl-4-piperidyl)-6-tetralin-6-yl-5H-pyrrolo[3,2-d]pyrimidine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-methyl-4-piperidinyl)-6-(5,6,7,8-tetrahydronaphthalen-2-yl)-5H-pyrrolo[3,2-d]pyrimidine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-methylpiperidin-4-yl)-6-(5,6,7,8-tetrahydronaphthalen-2-yl)-5<I>H</I>-pyrrolo[3,2-d]pyrimidine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-methylpiperidin-4-yl)-6-(5,6,7,8-tetrahydronaphthalen-2-yl)-5H-pyrrolo[3,2-d]pyrimidine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-methylpiperidin-4-yl)-6-(5,6,7,8-tetrahydronaphthalen-2-yl)-5H-pyrrolo[3,2-d]pyrimidine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-methyl-4-piperidyl)-6-tetralin-6-yl-5H-pyrrolo[3,2-d]pyrimidine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H26N4/c1-14-10-18(8-9-23-14)22-24-13-21-20(26-22)12-19(25-21)17-7-6-15-4-2-3-5-16(15)11-17/h6-7,11-14,18,23,25H,2-5,8-10H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NAMKBNSBCUAYEE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 346.21574685 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H26N4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 346.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CC(CCN1)C2=NC=C3C(=N2)C=C(N3)C4=CC5=C(CCCC5)C=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CC(CCN1)C2=NC=C3C(=N2)C=C(N3)C4=CC5=C(CCCC5)C=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 53.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 346.21574685 26 2 0 2 0 0 0 0 1 -1