661985 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 17 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 2 2 2 3 3 3 4 4 4 5 5 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 14 15 15 17 18 18 18 19 19 20 20 21 22 22 23 23 24 24 26 26 27 27 28 28 29 29 30 31 31 31 25 8 9 12 10 11 13 6 16 18 13 21 17 16 21 10 32 33 11 34 35 36 37 38 39 15 40 41 14 16 17 19 20 42 22 43 44 23 45 24 46 47 26 27 25 48 25 49 28 50 29 51 30 52 30 53 31 54 55 56 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 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 2 5.4641 5.4641 7.2764 4.5981 7.86 5.4641 4.5981 6.3301 4.5981 6.3301 5.4641 5.4641 6.3301 4.5981 6.3301 7.2764 7.587 3.732 4.5981 4.5981 8.5655 2.866 3.732 2.866 9.2334 8.8762 10.2119 9.8547 10.5225 11.501 4.386 3.9875 6.9407 6.5422 3.9875 4.386 6.5422 6.9407 6.0747 5.6762 7.469 6.9732 7.5664 3.732 5.135 4.0611 2.3291 3.732 9.0407 8.4621 10.6259 10.0473 11.3732 12.1077 11.6289 5.0591 2.0591 0.0591 -2.7456 -1.4409 -1.9409 -2.9409 1.5591 1.5591 0.5591 0.5591 3.0591 -0.9409 -1.4409 3.5591 -2.4409 -1.1362 -3.6962 3.0591 4.5591 -2.4409 -3.9024 3.5591 5.0591 4.5591 -3.1581 -4.8529 -3.3643 -5.0591 -4.3148 -4.521 2.1417 1.4514 1.4514 2.1417 0.6668 -0.0235 -0.0235 0.6668 2.9514 3.6417 -0.5468 -3.7835 -4.3158 2.4391 4.8691 -2.7509 3.2491 5.6791 -2.5687 -5.3144 -2.9028 -5.6484 -5.1277 -4.6489 -3.9144 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 7 7 13 14 14 15 15 19 20 22 22 23 24 26 27 28 29 6 16 13 21 17 16 21 14 16 17 19 20 23 24 26 27 25 25 28 29 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 554 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 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 00000371E07B80000400000000000000000000000001600000003C788100000000005801FC00001C02080000000C02C11B243FB0DF081000A2023267640092842B3185A01DD8202846988868A2C1DB5194A408688802C888271080000E44000000000000008800000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(p-tolylmethyl)pyrazolo[3,4-d]pyrimidine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-[(4-chlorophenyl)methyl]-1-piperazinyl]-1-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-(4-chlorobenzyl)piperazino]-1-(4-methylbenzyl)pyrazolo[3,4-d]pyrimidine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H25ClN6/c1-18-2-4-20(5-3-18)16-31-24-22(14-28-31)23(26-17-27-24)30-12-10-29(11-13-30)15-19-6-8-21(25)9-7-19/h2-9,14,17H,10-13,15-16H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 APNRYKWFRXKNKR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 432.1829225 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H25ClN6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 432.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)CN2C3=C(C=N2)C(=NC=N3)N4CCN(CC4)CC5=CC=C(C=C5)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)CN2C3=C(C=N2)C(=NC=N3)N4CCN(CC4)CC5=CC=C(C=C5)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 50.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 432.1829225 31 0 0 0 0 0 0 0 1 -1