N-[4-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)isoquinolin-1-yl]-N-[2-(dimethylamino)ethyl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)-2-pyridinyl]-N-(3-fluoropropyl)quinoline-3-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)pyridin-1-ium-2-yl]-N-(2-morpholin-4-ylethyl)benzimidazole-1-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-methyl-1H-indole-3-carboxamide;3,6-dichloro-N-[5-[1-(cyclopropylmethyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]pyrazin-2-yl]-N-prop-2-ynylpyridazine-4-carboxamide

C141H138Cl2FN42O16+ — CID 158575164

About N-[4-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)isoquinolin-1-yl]-N-[2-(dimethylamino)ethyl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)-2-pyridinyl]-N-(3-fluoropropyl)quinoline-3-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)pyridin-1-ium-2-yl]-N-(2-morpholin-4-ylethyl)benzimidazole-1-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-methyl-1H-indole-3-carboxamide;3,6-dichloro-N-[5-[1-(cyclopropylmethyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]pyrazin-2-yl]-N-prop-2-ynylpyridazine-4-carboxamide

N-[4-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)isoquinolin-1-yl]-N-[2-(dimethylamino)ethyl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)-2-pyridinyl]-N-(3-fluoropropyl)quinoline-3-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)pyridin-1-ium-2-yl]-N-(2-morpholin-4-ylethyl)benzimidazole-1-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-methyl-1H-indole-3-carboxamide;3,6-dichloro-N-[5-[1-(cyclopropylmethyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]pyrazin-2-yl]-N-prop-2-ynylpyridazine-4-carboxamide (PubChem CID 158575164) has the molecular formula C141H138Cl2FN42O16+ and a molecular weight of 2766.84 g/mol. Its IUPAC name is N-[4-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)isoquinolin-1-yl]-N-[2-(dimethylamino)ethyl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)-2-pyridinyl]-N-(3-fluoropropyl)quinoline-3-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)pyridin-1-ium-2-yl]-N-(2-morpholin-4-ylethyl)benzimidazole-1-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-methyl-1H-indole-3-carboxamide;3,6-dichloro-N-[5-[1-(cyclopropylmethyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]pyrazin-2-yl]-N-prop-2-ynylpyridazine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)isoquinolin-1-yl]-N-[2-(dimethylamino)ethyl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)-2-pyridinyl]-N-(3-fluoropropyl)quinoline-3-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)pyridin-1-ium-2-yl]-N-(2-morpholin-4-ylethyl)benzimidazole-1-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-methyl-1H-indole-3-carboxamide;3,6-dichloro-N-[5-[1-(cyclopropylmethyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]pyrazin-2-yl]-N-prop-2-ynylpyridazine-4-carboxamide
• PubChem CID: 158575164
• Molecular Formula: C141H138Cl2FN42O16+
• Molecular Weight: 2766.84 g/mol
• Exact Mass: 2764.06
• IUPAC Name: N-[4-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)isoquinolin-1-yl]-N-[2-(dimethylamino)ethyl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)-2-pyridinyl]-N-(3-fluoropropyl)quinoline-3-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)pyridin-1-ium-2-yl]-N-(2-morpholin-4-ylethyl)benzimidazole-1-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-methyl-1H-indole-3-carboxamide;3,6-dichloro-N-[5-[1-(cyclopropylmethyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]pyrazin-2-yl]-N-prop-2-ynylpyridazine-4-carboxamide
• SMILES: C#CCN(C(=O)c1cc(Cl)nnc1Cl)c1cnc(-c2nc3c([nH]2)c(=O)n(CC2CC2)c(=O)n3CCC)cn1.C=CCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(N(CCCF)C(=O)c4cnc5ccccc5c4)nc3)nc21.C=CCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3cnc(N(CCN(C)C)C(=O)c4ccc5nnc(C)n5c4)c4ccccc34)nc21.CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(N(C)C(=O)c4c[nH]c5ccccc45)nc3)nc21.CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(N(CCN4CCOCC4)C(=O)n4cnc5ccccc54)[nH+]c3)nc21
• InChI: InChI=1S/C32H32N10O3.C30H33N9O4.C29H26FN7O3.C26H25N7O3.C24H21Cl2N9O3/c1-5-14-40-29-26(31(44)42(32(40)45)21-11-12-21)34-27(35-29)24-17-33-28(23-9-7-6-8-22(23)24)39(16-15-38(3)4)30(43)20-10-13-25-37-36-19(2)41(25)18-20;1-2-11-37-27-25(28(40)39(30(37)42)21-8-9-21)33-26(34-27)20-7-10-24(31-18-20)36(13-12-35-14-16-43-17-15-35)29(41)38-19-32-22-5-3-4-6-23(22)38;1-2-13-36-26-24(28(39)37(29(36)40)21-9-10-21)33-25(34-26)19-8-11-23(32-16-19)35(14-5-12-30)27(38)20-15-18-6-3-4-7-22(18)31-17-20;1-3-12-32-23-21(25(35)33(26(32)36)16-9-10-16)29-22(30-23)15-8-11-20(28-13-15)31(2)24(34)18-14-27-19-7-5-4-6-17(18)19;1-3-7-33(22(36)14-9-16(25)31-32-19(14)26)17-11-27-15(10-28-17)20-29-18-21(30-20)34(8-4-2)24(38)35(23(18)37)12-13-5-6-13/h5-10,13,17-18,21H,1,11-12,14-16H2,2-4H3,(H,34,35);3-7,10,18-19,21H,2,8-9,11-17H2,1H3,(H,33,34);2-4,6-8,11,15-17,21H,1,5,9-10,12-14H2,(H,33,34);4-8,11,13-14,16,27H,3,9-10,12H2,1-2H3,(H,29,30);1,9-11,13H,4-8,12H2,2H3,(H,29,30)/p+1
• InChIKey: GOTQRSQCWCQNPZ-UHFFFAOYSA-O
• XLogP: 15.47
• TPSA: 661.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 46
• Rotatable Bonds: 40
• Heavy Atoms: 202
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2766.84
LogP ≤ 5	15.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	46

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 N-[4-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)isoquinolin-1-yl]-N-[2-(dimethylamino)ethyl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)-2-pyridinyl]-N-(3-fluoropropyl)quinoline-3-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)pyridin-1-ium-2-yl]-N-(2-morpholin-4-ylethyl)benzimidazole-1-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-methyl-1H-indole-3-carboxamide;3,6-dichloro-N-[5-[1-(cyclopropylmethyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]pyrazin-2-yl]-N-prop-2-ynylpyridazine-4-carboxamide?

The IUPAC name of N-[4-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)isoquinolin-1-yl]-N-[2-(dimethylamino)ethyl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)-2-pyridinyl]-N-(3-fluoropropyl)quinoline-3-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)pyridin-1-ium-2-yl]-N-(2-morpholin-4-ylethyl)benzimidazole-1-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-methyl-1H-indole-3-carboxamide;3,6-dichloro-N-[5-[1-(cyclopropylmethyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]pyrazin-2-yl]-N-prop-2-ynylpyridazine-4-carboxamide (CID 158575164) is N-[4-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)isoquinolin-1-yl]-N-[2-(dimethylamino)ethyl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)-2-pyridinyl]-N-(3-fluoropropyl)quinoline-3-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)pyridin-1-ium-2-yl]-N-(2-morpholin-4-ylethyl)benzimidazole-1-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-methyl-1H-indole-3-carboxamide;3,6-dichloro-N-[5-[1-(cyclopropylmethyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]pyrazin-2-yl]-N-prop-2-ynylpyridazine-4-carboxamide.

What is the SMILES notation for N-[4-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)isoquinolin-1-yl]-N-[2-(dimethylamino)ethyl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)-2-pyridinyl]-N-(3-fluoropropyl)quinoline-3-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)pyridin-1-ium-2-yl]-N-(2-morpholin-4-ylethyl)benzimidazole-1-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-methyl-1H-indole-3-carboxamide;3,6-dichloro-N-[5-[1-(cyclopropylmethyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]pyrazin-2-yl]-N-prop-2-ynylpyridazine-4-carboxamide?

The canonical SMILES for N-[4-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)isoquinolin-1-yl]-N-[2-(dimethylamino)ethyl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)-2-pyridinyl]-N-(3-fluoropropyl)quinoline-3-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)pyridin-1-ium-2-yl]-N-(2-morpholin-4-ylethyl)benzimidazole-1-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-methyl-1H-indole-3-carboxamide;3,6-dichloro-N-[5-[1-(cyclopropylmethyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]pyrazin-2-yl]-N-prop-2-ynylpyridazine-4-carboxamide is C#CCN(C(=O)c1cc(Cl)nnc1Cl)c1cnc(-c2nc3c([nH]2)c(=O)n(CC2CC2)c(=O)n3CCC)cn1.C=CCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(N(CCCF)C(=O)c4cnc5ccccc5c4)nc3)nc21.C=CCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3cnc(N(CCN(C)C)C(=O)c4ccc5nnc(C)n5c4)c4ccccc34)nc21.CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(N(C)C(=O)c4c[nH]c5ccccc45)nc3)nc21.CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(N(CCN4CCOCC4)C(=O)n4cnc5ccccc54)[nH+]c3)nc21.

What is the InChIKey of N-[4-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)isoquinolin-1-yl]-N-[2-(dimethylamino)ethyl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)-2-pyridinyl]-N-(3-fluoropropyl)quinoline-3-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)pyridin-1-ium-2-yl]-N-(2-morpholin-4-ylethyl)benzimidazole-1-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-methyl-1H-indole-3-carboxamide;3,6-dichloro-N-[5-[1-(cyclopropylmethyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]pyrazin-2-yl]-N-prop-2-ynylpyridazine-4-carboxamide?

The InChIKey is GOTQRSQCWCQNPZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H32N10O3.C30H33N9O4.C29H26FN7O3.C26H25N7O3.C24H21Cl2N9O3/c1-5-14-40-29-26(31(44)42(32(40)45)21-11-12-21)34-27(35-29)24-17-33-28(23-9-7-6-8-22(23)24)39(16-15-38(3)4)30(43)20-10-13-25-37-36-19(2)41(25)18-20;1-2-11-37-27-25(28(40)39(30(37)42)21-8-9-21)33-26(34-27)20-7-10-24(31-18-20)36(13-12-35-14-16-43-17-15-35)29(41)38-19-32-22-5-3-4-6-23(22)38;1-2-13-36-26-24(28(39)37(29(36)40)21-9-10-21)33-25(34-26)19-8-11-23(32-16-19)35(14-5-12-30)27(38)20-15-18-6-3-4-7-22(18)31-17-20;1-3-12-32-23-21(25(35)33(26(32)36)16-9-10-16)29-22(30-23)15-8-11-20(28-13-15)31(2)24(34)18-14-27-19-7-5-4-6-17(18)19;1-3-7-33(22(36)14-9-16(25)31-32-19(14)26)17-11-27-15(10-28-17)20-29-18-21(30-20)34(8-4-2)24(38)35(23(18)37)12-13-5-6-13/h5-10,13,17-18,21H,1,11-12,14-16H2,2-4H3,(H,34,35);3-7,10,18-19,21H,2,8-9,11-17H2,1H3,(H,33,34);2-4,6-8,11,15-17,21H,1,5,9-10,12-14H2,(H,33,34);4-8,11,13-14,16,27H,3,9-10,12H2,1-2H3,(H,29,30);1,9-11,13H,4-8,12H2,2H3,(H,29,30)/p+1.

What are the key properties of N-[4-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)isoquinolin-1-yl]-N-[2-(dimethylamino)ethyl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)-2-pyridinyl]-N-(3-fluoropropyl)quinoline-3-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)pyridin-1-ium-2-yl]-N-(2-morpholin-4-ylethyl)benzimidazole-1-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-methyl-1H-indole-3-carboxamide;3,6-dichloro-N-[5-[1-(cyclopropylmethyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]pyrazin-2-yl]-N-prop-2-ynylpyridazine-4-carboxamide?

N-[4-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)isoquinolin-1-yl]-N-[2-(dimethylamino)ethyl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)-2-pyridinyl]-N-(3-fluoropropyl)quinoline-3-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)pyridin-1-ium-2-yl]-N-(2-morpholin-4-ylethyl)benzimidazole-1-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-methyl-1H-indole-3-carboxamide;3,6-dichloro-N-[5-[1-(cyclopropylmethyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]pyrazin-2-yl]-N-prop-2-ynylpyridazine-4-carboxamide has a molecular weight of 2766.84 g/mol, XLogP of 15.47, 40 rotatable bonds, 6 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)isoquinolin-1-yl]-N-[2-(dimethylamino)ethyl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)-2-pyridinyl]-N-(3-fluoropropyl)quinoline-3-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)pyridin-1-ium-2-yl]-N-(2-morpholin-4-ylethyl)benzimidazole-1-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-methyl-1H-indole-3-carboxamide;3,6-dichloro-N-[5-[1-(cyclopropylmethyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]pyrazin-2-yl]-N-prop-2-ynylpyridazine-4-carboxamide is sourced from PubChem (CID 158575164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).