6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(2,4-difluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(2,4-difluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3-fluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile

C113H103Cl2F5N32O5 — CID 158214153

IUPAC6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(2,4-difluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(2,4-difluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3-fluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESCn1cnc2c(C#N)c(N3CCC[C@H](N)C3)n(-c3ccc(Cl)cc3)c2c1=O.Cn1cnc2c(C#N)c(N3CCC[C@H](N)C3)n(-c3ccc(F)cc3F)c2c1=O.Cn1cnc2c(C#N)c(N3CCC[C@H](N)C3)n(-c3cccc(F)c3)c2c1=O.N#Cc1c(N2CCC[C@H](N)C2)n(-c2ccc(Cl)cc2)c2c(=O)n(Cc3nccc4ccccc34)cnc12.N#Cc1c(N2CCC[C@H](N)C2)n(-c2ccc(F)cc2F)c2c(=O)n(Cc3nccc4ccccc34)cnc12
InChIInChI=1S/C28H24ClN7O.C28H23F2N7O.C19H19ClN6O.C19H18F2N6O.C19H19FN6O/c29-19-7-9-21(10-8-19)36-26-25(23(14-30)27(36)34-13-3-5-20(31)15-34)33-17-35(28(26)37)16-24-22-6-2-1-4-18(22)11-12-32-24;29-18-7-8-24(22(30)12-18)37-26-25(21(13-31)27(37)35-11-3-5-19(32)14-35)34-16-36(28(26)38)15-23-20-6-2-1-4-17(20)9-10-33-23;1-24-11-23-16-15(9-21)18(25-8-2-3-13(22)10-25)26(17(16)19(24)27)14-6-4-12(20)5-7-14;1-25-10-24-16-13(8-22)18(26-6-2-3-12(23)9-26)27(17(16)19(25)28)15-5-4-11(20)7-14(15)21;1-24-11-23-16-15(9-21)18(25-7-3-5-13(22)10-25)26(17(16)19(24)27)14-6-2-4-12(20)8-14/h1-2,4,6-12,17,20H,3,5,13,15-16,31H2;1-2,4,6-10,12,16,19H,3,5,11,14-15,32H2;4-7,11,13H,2-3,8,10,22H2,1H3;4-5,7,10,12H,2-3,6,9,23H2,1H3;2,4,6,8,11,13H,3,5,7,10,22H2,1H3/t20-;19-;13-;12-;13-/m00000/s1
InChIKeyGCLACDWPYGDPBK-BXIQNFOBSA-N
MW2155.18 g/mol
LogP13.74
Rot. Bonds14

About 6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(2,4-difluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(2,4-difluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3-fluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile

6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(2,4-difluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(2,4-difluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3-fluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 158214153) has the molecular formula C113H103Cl2F5N32O5 and a molecular weight of 2155.18 g/mol. Its IUPAC name is 6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(2,4-difluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(2,4-difluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3-fluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(2,4-difluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(2,4-difluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3-fluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
PubChem CID158214153
Molecular FormulaC113H103Cl2F5N32O5
Molecular Weight2155.18 g/mol
Exact Mass2152.81
IUPAC Name6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(2,4-difluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(2,4-difluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3-fluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESCn1cnc2c(C#N)c(N3CCC[C@H](N)C3)n(-c3ccc(Cl)cc3)c2c1=O.Cn1cnc2c(C#N)c(N3CCC[C@H](N)C3)n(-c3ccc(F)cc3F)c2c1=O.Cn1cnc2c(C#N)c(N3CCC[C@H](N)C3)n(-c3cccc(F)c3)c2c1=O.N#Cc1c(N2CCC[C@H](N)C2)n(-c2ccc(Cl)cc2)c2c(=O)n(Cc3nccc4ccccc34)cnc12.N#Cc1c(N2CCC[C@H](N)C2)n(-c2ccc(F)cc2F)c2c(=O)n(Cc3nccc4ccccc34)cnc12
InChIInChI=1S/C28H24ClN7O.C28H23F2N7O.C19H19ClN6O.C19H18F2N6O.C19H19FN6O/c29-19-7-9-21(10-8-19)36-26-25(23(14-30)27(36)34-13-3-5-20(31)15-34)33-17-35(28(26)37)16-24-22-6-2-1-4-18(22)11-12-32-24;29-18-7-8-24(22(30)12-18)37-26-25(21(13-31)27(37)35-11-3-5-19(32)14-35)34-16-36(28(26)38)15-23-20-6-2-1-4-17(20)9-10-33-23;1-24-11-23-16-15(9-21)18(25-8-2-3-13(22)10-25)26(17(16)19(24)27)14-6-4-12(20)5-7-14;1-25-10-24-16-13(8-22)18(26-6-2-3-12(23)9-26)27(17(16)19(25)28)15-5-4-11(20)7-14(15)21;1-24-11-23-16-15(9-21)18(25-7-3-5-13(22)10-25)26(17(16)19(24)27)14-6-2-4-12(20)8-14/h1-2,4,6-12,17,20H,3,5,13,15-16,31H2;1-2,4,6-10,12,16,19H,3,5,11,14-15,32H2;4-7,11,13H,2-3,8,10,22H2,1H3;4-5,7,10,12H,2-3,6,9,23H2,1H3;2,4,6,8,11,13H,3,5,7,10,22H2,1H3/t20-;19-;13-;12-;13-/m00000/s1
InChIKeyGCLACDWPYGDPBK-BXIQNFOBSA-N
XLogP13.74
TPSA490.13 Ų
H-Bond Donors5
H-Bond Acceptors37
Rotatable Bonds14
Heavy Atoms157
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002155.18
LogP ≤ 513.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1037

Analyze 6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(2,4-difluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(2,4-difluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3-fluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile with MolForge

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Related Compounds

6-[(3S)-3-aminopiperidin-1-yl]-5-(2-chloro-4-fluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 57789971
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-ethyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen
CID 159203371
(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen
CID 160394996
(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen
CID 160557716
6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(1-benzylimidazol-2-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(2-ethoxyethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(2-morpholin-4-yl-2-oxoethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 160808481
6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)-N,N-dimethyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-(isoquinolin-1-ylmethyl)-N,N-dimethyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-(isoquinolin-1-ylmethyl)-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;5-but-2-ynyl-6-(1,4-diazepan-1-yl)-7-(4,4-difluoropiperidine-1-carbonyl)-3-(isoquinolin-1-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one
CID 161216816
6-(3-Aminopiperidin-1-yl)-5-(2-chloro-4-fluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 68963877
6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 57789900
6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride
CID 68961604
6-(3-Aminopiperidin-1-yl)-5-(4-chlorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride
CID 68961611
6-[(3S)-3-aminopiperidin-1-yl]-5-(2-chloro-4-fluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride
CID 68963874
6-(3-Aminopiperidin-1-yl)-5-(2-chloro-4-fluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride
CID 68963876

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(2,4-difluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(2,4-difluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3-fluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The IUPAC name of 6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(2,4-difluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(2,4-difluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3-fluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 158214153) is 6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(2,4-difluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(2,4-difluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3-fluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for 6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(2,4-difluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(2,4-difluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3-fluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(2,4-difluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(2,4-difluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3-fluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile is Cn1cnc2c(C#N)c(N3CCC[C@H](N)C3)n(-c3ccc(Cl)cc3)c2c1=O.Cn1cnc2c(C#N)c(N3CCC[C@H](N)C3)n(-c3ccc(F)cc3F)c2c1=O.Cn1cnc2c(C#N)c(N3CCC[C@H](N)C3)n(-c3cccc(F)c3)c2c1=O.N#Cc1c(N2CCC[C@H](N)C2)n(-c2ccc(Cl)cc2)c2c(=O)n(Cc3nccc4ccccc34)cnc12.N#Cc1c(N2CCC[C@H](N)C2)n(-c2ccc(F)cc2F)c2c(=O)n(Cc3nccc4ccccc34)cnc12.
What is the InChIKey of 6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(2,4-difluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(2,4-difluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3-fluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is GCLACDWPYGDPBK-BXIQNFOBSA-N. The full InChI is InChI=1S/C28H24ClN7O.C28H23F2N7O.C19H19ClN6O.C19H18F2N6O.C19H19FN6O/c29-19-7-9-21(10-8-19)36-26-25(23(14-30)27(36)34-13-3-5-20(31)15-34)33-17-35(28(26)37)16-24-22-6-2-1-4-18(22)11-12-32-24;29-18-7-8-24(22(30)12-18)37-26-25(21(13-31)27(37)35-11-3-5-19(32)14-35)34-16-36(28(26)38)15-23-20-6-2-1-4-17(20)9-10-33-23;1-24-11-23-16-15(9-21)18(25-8-2-3-13(22)10-25)26(17(16)19(24)27)14-6-4-12(20)5-7-14;1-25-10-24-16-13(8-22)18(26-6-2-3-12(23)9-26)27(17(16)19(25)28)15-5-4-11(20)7-14(15)21;1-24-11-23-16-15(9-21)18(25-7-3-5-13(22)10-25)26(17(16)19(24)27)14-6-2-4-12(20)8-14/h1-2,4,6-12,17,20H,3,5,13,15-16,31H2;1-2,4,6-10,12,16,19H,3,5,11,14-15,32H2;4-7,11,13H,2-3,8,10,22H2,1H3;4-5,7,10,12H,2-3,6,9,23H2,1H3;2,4,6,8,11,13H,3,5,7,10,22H2,1H3/t20-;19-;13-;12-;13-/m00000/s1.
What are the key properties of 6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(2,4-difluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(2,4-difluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3-fluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?
6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(2,4-difluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(2,4-difluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3-fluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 2155.18 g/mol, XLogP of 13.74, 14 rotatable bonds, 5 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(2,4-difluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(2,4-difluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-(3-fluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 158214153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).