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

C153H165F2N35O12 — CID 161216816

About 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

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 (PubChem CID 161216816) has the molecular formula C153H165F2N35O12 and a molecular weight of 2724.23 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 161216816
• Molecular Formula: C153H165F2N35O12
• Molecular Weight: 2724.23 g/mol
• Exact Mass: 2722.33
• IUPAC Name: 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
• SMILES: CC#CCn1c(N2CCCNCC2)c(C(=O)N2CCC(F)(F)CC2)c2ncn(Cc3nccc4ccccc34)c(=O)c21.CC#CCn1c(N2CCC[C@H](N)C2)c(C(=O)N(C)C)c2ncn(Cc3nccc4ccccc34)c(=O)c21.CC#CCn1c(N2CCC[C@H](N)C2)c(C(=O)N2CCOCC2)c2ncn(Cc3nccc4ccccc34)c(=O)c21.CN(C)C(=O)c1c(N2CCC[C@H](N)C2)n(Cc2ccccc2)c2c(=O)n(Cc3nccc4ccccc34)cnc12.N[C@H]1CCCN(c2c(C(=O)N3CCOCC3)c3ncn(Cc4nccc5ccccc45)c(=O)c3n2Cc2ccccc2)C1
• InChI: InChI=1S/C33H35N7O3.C31H33F2N7O2.C31H33N7O2.C30H33N7O3.C28H31N7O2/c34-25-10-6-14-38(20-25)31-28(32(41)37-15-17-43-18-16-37)29-30(40(31)19-23-7-2-1-3-8-23)33(42)39(22-36-29)21-27-26-11-5-4-9-24(26)12-13-35-27;1-2-3-16-40-27-26(36-21-39(30(27)42)20-24-23-8-5-4-7-22(23)9-13-35-24)25(28(40)37-15-6-12-34-14-19-37)29(41)38-17-10-31(32,33)11-18-38;1-35(2)30(39)26-27-28(31(40)37(20-34-27)19-25-24-13-7-6-11-22(24)14-15-33-25)38(17-21-9-4-3-5-10-21)29(26)36-16-8-12-23(32)18-36;1-2-3-13-37-27-26(33-20-36(30(27)39)19-24-23-9-5-4-7-21(23)10-11-32-24)25(29(38)34-14-16-40-17-15-34)28(37)35-12-6-8-22(31)18-35;1-4-5-15-35-25-24(23(27(36)32(2)3)26(35)33-14-8-10-20(29)16-33)31-18-34(28(25)37)17-22-21-11-7-6-9-19(21)12-13-30-22/h1-5,7-9,11-13,22,25H,6,10,14-21,34H2;4-5,7-9,13,21,34H,6,10-12,14-20H2,1H3;3-7,9-11,13-15,20,23H,8,12,16-19,32H2,1-2H3;4-5,7,9-11,20,22H,6,8,12-19,31H2,1H3;6-7,9,11-13,18,20H,8,10,14-17,29H2,1-3H3/t25-;;23-;22-;20-/m0.000/s1
• InChIKey: UWZBMPGIKQSGBS-REVXMCAQSA-N
• XLogP: 14.87
• TPSA: 515.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 42
• Rotatable Bonds: 27
• Heavy Atoms: 202
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2724.23
LogP ≤ 5	14.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC#CCn1c(N2CCCNCC2)c(C(=O)N2CCC(F)(F)CC2)c2ncn(Cc3nccc4ccccc34)c(=O)c21.CC#CCn1c(N2CCC[C@H](N)C2)c(C(=O)N(C)C)c2ncn(Cc3nccc4ccccc34)c(=O)c21.CC#CCn1c(N2CCC[C@H](N)C2)c(C(=O)N2CCOCC2)c2ncn(Cc3nccc4ccccc34)c(=O)c21.CN(C)C(=O)c1c(N2CCC[C@H](N)C2)n(Cc2ccccc2)c2c(=O)n(Cc3nccc4ccccc34)cnc12.N[C@H]1CCCN(c2c(C(=O)N3CCOCC3)c3ncn(Cc4nccc5ccccc45)c(=O)c3n2Cc2ccccc2)C1.

What is the InChIKey of 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?

The InChIKey is UWZBMPGIKQSGBS-REVXMCAQSA-N. The full InChI is InChI=1S/C33H35N7O3.C31H33F2N7O2.C31H33N7O2.C30H33N7O3.C28H31N7O2/c34-25-10-6-14-38(20-25)31-28(32(41)37-15-17-43-18-16-37)29-30(40(31)19-23-7-2-1-3-8-23)33(42)39(22-36-29)21-27-26-11-5-4-9-24(26)12-13-35-27;1-2-3-16-40-27-26(36-21-39(30(27)42)20-24-23-8-5-4-7-22(23)9-13-35-24)25(28(40)37-15-6-12-34-14-19-37)29(41)38-17-10-31(32,33)11-18-38;1-35(2)30(39)26-27-28(31(40)37(20-34-27)19-25-24-13-7-6-11-22(24)14-15-33-25)38(17-21-9-4-3-5-10-21)29(26)36-16-8-12-23(32)18-36;1-2-3-13-37-27-26(33-20-36(30(27)39)19-24-23-9-5-4-7-21(23)10-11-32-24)25(29(38)34-14-16-40-17-15-34)28(37)35-12-6-8-22(31)18-35;1-4-5-15-35-25-24(23(27(36)32(2)3)26(35)33-14-8-10-20(29)16-33)31-18-34(28(25)37)17-22-21-11-7-6-9-19(21)12-13-30-22/h1-5,7-9,11-13,22,25H,6,10,14-21,34H2;4-5,7-9,13,21,34H,6,10-12,14-20H2,1H3;3-7,9-11,13-15,20,23H,8,12,16-19,32H2,1-2H3;4-5,7,9-11,20,22H,6,8,12-19,31H2,1H3;6-7,9,11-13,18,20H,8,10,14-17,29H2,1-3H3/t25-;;23-;22-;20-/m0.000/s1.

What are the key properties of 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?

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 has a molecular weight of 2724.23 g/mol, XLogP of 14.87, 27 rotatable bonds, 5 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 161216816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).