6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N,N-dimethyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-N,N-dimethyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-7-(piperidine-1-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-7-(pyrrolidine-1-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one

C146H169N33O15 — CID 158363368

About 6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N,N-dimethyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-N,N-dimethyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-7-(piperidine-1-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-7-(pyrrolidine-1-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one

6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N,N-dimethyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-N,N-dimethyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-7-(piperidine-1-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-7-(pyrrolidine-1-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 158363368) has the molecular formula C146H169N33O15 and a molecular weight of 2626.17 g/mol. Its IUPAC name is 6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N,N-dimethyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-N,N-dimethyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-7-(piperidine-1-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-7-(pyrrolidine-1-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N,N-dimethyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-N,N-dimethyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-7-(piperidine-1-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-7-(pyrrolidine-1-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one
• PubChem CID: 158363368
• Molecular Formula: C146H169N33O15
• Molecular Weight: 2626.17 g/mol
• Exact Mass: 2624.35
• IUPAC Name: 6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N,N-dimethyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-N,N-dimethyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-7-(piperidine-1-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-7-(pyrrolidine-1-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one
• SMILES: CC#CCn1c(N2CCCNCC2)c(C(=O)N(C)C)c2ncn(Cc3nccc4ccccc34)c(=O)c21.CC#CCn1c(N2CCCNCC2)c(C(=O)N2CCCC2)c2ncn(Cc3nccc4ccccc34)c(=O)c21.CC#CCn1c(N2CCCNCC2)c(C(=O)N2CCCCC2)c2ncn(Cc3nccc4ccccc34)c(=O)c21.CC#CCn1c(N2CCC[C@H](N)C2)c(C(=O)N2CCOCC2)c2ncn(CC(=O)c3cccc(OC)c3)c(=O)c21.COc1cccc(C(=O)Cn2cnc3c(C(=O)N(C)C)c(N4CCC[C@H](N)C4)n(CC=C(C)C)c3c2=O)c1
• InChI: InChI=1S/C31H35N7O2.C30H33N7O2.C29H34N6O5.C28H31N7O2.C28H36N6O4/c1-2-3-19-38-28-27(34-22-37(31(28)40)21-25-24-11-6-5-10-23(24)12-14-33-25)26(30(39)36-16-7-4-8-17-36)29(38)35-18-9-13-32-15-20-35;1-2-3-18-37-27-26(25(29(38)35-15-6-7-16-35)28(37)34-17-8-12-31-14-19-34)33-21-36(30(27)39)20-24-23-10-5-4-9-22(23)11-13-32-24;1-3-4-11-35-26-25(31-19-34(29(26)38)18-23(36)20-7-5-9-22(16-20)39-2)24(28(37)32-12-14-40-15-13-32)27(35)33-10-6-8-21(30)17-33;1-4-5-16-35-25-24(23(27(36)32(2)3)26(35)33-15-8-12-29-14-17-33)31-19-34(28(25)37)18-22-21-10-7-6-9-20(21)11-13-30-22;1-18(2)11-13-34-25-24(23(27(36)31(3)4)26(34)32-12-7-9-20(29)15-32)30-17-33(28(25)37)16-22(35)19-8-6-10-21(14-19)38-5/h5-6,10-12,14,22,32H,4,7-9,13,15-21H2,1H3;4-5,9-11,13,21,31H,6-8,12,14-20H2,1H3;5,7,9,16,19,21H,6,8,10-15,17-18,30H2,1-2H3;6-7,9-11,13,19,29H,8,12,14-18H2,1-3H3;6,8,10-11,14,17,20H,7,9,12-13,15-16,29H2,1-5H3/t;;21-;;20-/m..0.0/s1
• InChIKey: GTSSYHNOPFFGPV-NPIVNBNSSA-N
• XLogP: 12.61
• TPSA: 505.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 43
• Rotatable Bonds: 30
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2626.17
LogP ≤ 5	12.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N,N-dimethyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-N,N-dimethyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-7-(piperidine-1-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-7-(pyrrolidine-1-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one?

The IUPAC name of 6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N,N-dimethyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-N,N-dimethyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-7-(piperidine-1-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-7-(pyrrolidine-1-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one (CID 158363368) is 6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N,N-dimethyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-N,N-dimethyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-7-(piperidine-1-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-7-(pyrrolidine-1-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one.

What is the SMILES notation for 6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N,N-dimethyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-N,N-dimethyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-7-(piperidine-1-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-7-(pyrrolidine-1-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one?

The canonical SMILES for 6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N,N-dimethyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-N,N-dimethyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-7-(piperidine-1-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-7-(pyrrolidine-1-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one is CC#CCn1c(N2CCCNCC2)c(C(=O)N(C)C)c2ncn(Cc3nccc4ccccc34)c(=O)c21.CC#CCn1c(N2CCCNCC2)c(C(=O)N2CCCC2)c2ncn(Cc3nccc4ccccc34)c(=O)c21.CC#CCn1c(N2CCCNCC2)c(C(=O)N2CCCCC2)c2ncn(Cc3nccc4ccccc34)c(=O)c21.CC#CCn1c(N2CCC[C@H](N)C2)c(C(=O)N2CCOCC2)c2ncn(CC(=O)c3cccc(OC)c3)c(=O)c21.COc1cccc(C(=O)Cn2cnc3c(C(=O)N(C)C)c(N4CCC[C@H](N)C4)n(CC=C(C)C)c3c2=O)c1.

What is the InChIKey of 6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N,N-dimethyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-N,N-dimethyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-7-(piperidine-1-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-7-(pyrrolidine-1-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one?

The InChIKey is GTSSYHNOPFFGPV-NPIVNBNSSA-N. The full InChI is InChI=1S/C31H35N7O2.C30H33N7O2.C29H34N6O5.C28H31N7O2.C28H36N6O4/c1-2-3-19-38-28-27(34-22-37(31(28)40)21-25-24-11-6-5-10-23(24)12-14-33-25)26(30(39)36-16-7-4-8-17-36)29(38)35-18-9-13-32-15-20-35;1-2-3-18-37-27-26(25(29(38)35-15-6-7-16-35)28(37)34-17-8-12-31-14-19-34)33-21-36(30(27)39)20-24-23-10-5-4-9-22(23)11-13-32-24;1-3-4-11-35-26-25(31-19-34(29(26)38)18-23(36)20-7-5-9-22(16-20)39-2)24(28(37)32-12-14-40-15-13-32)27(35)33-10-6-8-21(30)17-33;1-4-5-16-35-25-24(23(27(36)32(2)3)26(35)33-15-8-12-29-14-17-33)31-19-34(28(25)37)18-22-21-10-7-6-9-20(21)11-13-30-22;1-18(2)11-13-34-25-24(23(27(36)31(3)4)26(34)32-12-7-9-20(29)15-32)30-17-33(28(25)37)16-22(35)19-8-6-10-21(14-19)38-5/h5-6,10-12,14,22,32H,4,7-9,13,15-21H2,1H3;4-5,9-11,13,21,31H,6-8,12,14-20H2,1H3;5,7,9,16,19,21H,6,8,10-15,17-18,30H2,1-2H3;6-7,9-11,13,19,29H,8,12,14-18H2,1-3H3;6,8,10-11,14,17,20H,7,9,12-13,15-16,29H2,1-5H3/t;;21-;;20-/m..0.0/s1.

What are the key properties of 6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N,N-dimethyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-N,N-dimethyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-7-(piperidine-1-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-7-(pyrrolidine-1-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one?

6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N,N-dimethyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-N,N-dimethyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-7-(piperidine-1-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-7-(pyrrolidine-1-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 2626.17 g/mol, XLogP of 12.61, 30 rotatable bonds, 5 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-N,N-dimethyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-N,N-dimethyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-7-(piperidine-1-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-7-(pyrrolidine-1-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 158363368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).