4-(4-acetylpiperazin-1-yl)-2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(2-methoxyethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(trideuteriomethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2-methyl-1,3-thiazol-5-yl)-4-morpholin-4-yl-1H-pyrrolo[3,4-c]pyridin-3-one

C102H125N19O12S6 — CID 165047596

About 4-(4-acetylpiperazin-1-yl)-2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(2-methoxyethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(trideuteriomethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2-methyl-1,3-thiazol-5-yl)-4-morpholin-4-yl-1H-pyrrolo[3,4-c]pyridin-3-one

4-(4-acetylpiperazin-1-yl)-2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(2-methoxyethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(trideuteriomethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2-methyl-1,3-thiazol-5-yl)-4-morpholin-4-yl-1H-pyrrolo[3,4-c]pyridin-3-one (PubChem CID 165047596) has the molecular formula C102H125N19O12S6 and a molecular weight of 2004.66 g/mol. Its IUPAC name is 4-(4-acetylpiperazin-1-yl)-2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(2-methoxyethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(trideuteriomethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2-methyl-1,3-thiazol-5-yl)-4-morpholin-4-yl-1H-pyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

• Compound Name: 4-(4-acetylpiperazin-1-yl)-2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(2-methoxyethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(trideuteriomethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2-methyl-1,3-thiazol-5-yl)-4-morpholin-4-yl-1H-pyrrolo[3,4-c]pyridin-3-one
• PubChem CID: 165047596
• Molecular Formula: C102H125N19O12S6
• Molecular Weight: 2004.66 g/mol
• Exact Mass: 2002.83
• IUPAC Name: 4-(4-acetylpiperazin-1-yl)-2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(2-methoxyethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(trideuteriomethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2-methyl-1,3-thiazol-5-yl)-4-morpholin-4-yl-1H-pyrrolo[3,4-c]pyridin-3-one
• SMILES: CC(=O)N1CCN(c2nc(-c3sc(C)nc3C)cc3c2C(=O)N([C@@H](C)C2CC2)C3)CC1.COCCOc1nc(-c2sc(C)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2.Cc1nc(C)c(-c2cc3c(c(N4CCS(=O)(=O)CC4)n2)C(=O)N([C@@H](C)C2CC2)C3)s1.Cc1ncc(-c2cc3c(c(N4CCOCC4)n2)C(=O)N([C@@H](C)C2CC2)C3)s1.[2H]C([2H])([2H])Oc1nc(-c2sc(C)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2
• InChI: InChI=1S/C23H29N5O2S.C21H26N4O3S2.C20H24N4O2S.C20H25N3O3S.C18H21N3O2S/c1-13-21(31-15(3)24-13)19-11-18-12-28(14(2)17-5-6-17)23(30)20(18)22(25-19)27-9-7-26(8-10-27)16(4)29;1-12-19(29-14(3)22-12)17-10-16-11-25(13(2)15-4-5-15)21(26)18(16)20(23-17)24-6-8-30(27,28)9-7-24;1-12(14-3-4-14)24-11-15-9-16(17-10-21-13(2)27-17)22-19(18(15)20(24)25)23-5-7-26-8-6-23;1-11-18(27-13(3)21-11)16-9-15-10-23(12(2)14-5-6-14)20(24)17(15)19(22-16)26-8-7-25-4;1-9-16(24-11(3)19-9)14-7-13-8-21(10(2)12-5-6-12)18(22)15(13)17(20-14)23-4/h11,14,17H,5-10,12H2,1-4H3;10,13,15H,4-9,11H2,1-3H3;9-10,12,14H,3-8,11H2,1-2H3;9,12,14H,5-8,10H2,1-4H3;7,10,12H,5-6,8H2,1-4H3/t14-;13-;2*12-;10-/m00000/s1/i;;;;4D3
• InChIKey: PDNBSOSXJDBFAW-JXNBADESSA-N
• XLogP: 16.35
• TPSA: 331.54 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 24
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2004.66
LogP ≤ 5	16.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylpiperazin-1-yl)-2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(2-methoxyethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(trideuteriomethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2-methyl-1,3-thiazol-5-yl)-4-morpholin-4-yl-1H-pyrrolo[3,4-c]pyridin-3-one?

The IUPAC name of 4-(4-acetylpiperazin-1-yl)-2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(2-methoxyethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(trideuteriomethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2-methyl-1,3-thiazol-5-yl)-4-morpholin-4-yl-1H-pyrrolo[3,4-c]pyridin-3-one (CID 165047596) is 4-(4-acetylpiperazin-1-yl)-2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(2-methoxyethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(trideuteriomethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2-methyl-1,3-thiazol-5-yl)-4-morpholin-4-yl-1H-pyrrolo[3,4-c]pyridin-3-one.

What is the SMILES notation for 4-(4-acetylpiperazin-1-yl)-2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(2-methoxyethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(trideuteriomethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2-methyl-1,3-thiazol-5-yl)-4-morpholin-4-yl-1H-pyrrolo[3,4-c]pyridin-3-one?

The canonical SMILES for 4-(4-acetylpiperazin-1-yl)-2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(2-methoxyethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(trideuteriomethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2-methyl-1,3-thiazol-5-yl)-4-morpholin-4-yl-1H-pyrrolo[3,4-c]pyridin-3-one is CC(=O)N1CCN(c2nc(-c3sc(C)nc3C)cc3c2C(=O)N([C@@H](C)C2CC2)C3)CC1.COCCOc1nc(-c2sc(C)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2.Cc1nc(C)c(-c2cc3c(c(N4CCS(=O)(=O)CC4)n2)C(=O)N([C@@H](C)C2CC2)C3)s1.Cc1ncc(-c2cc3c(c(N4CCOCC4)n2)C(=O)N([C@@H](C)C2CC2)C3)s1.[2H]C([2H])([2H])Oc1nc(-c2sc(C)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2.

What is the InChIKey of 4-(4-acetylpiperazin-1-yl)-2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(2-methoxyethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(trideuteriomethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2-methyl-1,3-thiazol-5-yl)-4-morpholin-4-yl-1H-pyrrolo[3,4-c]pyridin-3-one?

The InChIKey is PDNBSOSXJDBFAW-JXNBADESSA-N. The full InChI is InChI=1S/C23H29N5O2S.C21H26N4O3S2.C20H24N4O2S.C20H25N3O3S.C18H21N3O2S/c1-13-21(31-15(3)24-13)19-11-18-12-28(14(2)17-5-6-17)23(30)20(18)22(25-19)27-9-7-26(8-10-27)16(4)29;1-12-19(29-14(3)22-12)17-10-16-11-25(13(2)15-4-5-15)21(26)18(16)20(23-17)24-6-8-30(27,28)9-7-24;1-12(14-3-4-14)24-11-15-9-16(17-10-21-13(2)27-17)22-19(18(15)20(24)25)23-5-7-26-8-6-23;1-11-18(27-13(3)21-11)16-9-15-10-23(12(2)14-5-6-14)20(24)17(15)19(22-16)26-8-7-25-4;1-9-16(24-11(3)19-9)14-7-13-8-21(10(2)12-5-6-12)18(22)15(13)17(20-14)23-4/h11,14,17H,5-10,12H2,1-4H3;10,13,15H,4-9,11H2,1-3H3;9-10,12,14H,3-8,11H2,1-2H3;9,12,14H,5-8,10H2,1-4H3;7,10,12H,5-6,8H2,1-4H3/t14-;13-;2*12-;10-/m00000/s1/i;;;;4D3.

What are the key properties of 4-(4-acetylpiperazin-1-yl)-2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(2-methoxyethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(trideuteriomethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2-methyl-1,3-thiazol-5-yl)-4-morpholin-4-yl-1H-pyrrolo[3,4-c]pyridin-3-one?

4-(4-acetylpiperazin-1-yl)-2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(2-methoxyethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(trideuteriomethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2-methyl-1,3-thiazol-5-yl)-4-morpholin-4-yl-1H-pyrrolo[3,4-c]pyridin-3-one has a molecular weight of 2004.66 g/mol, XLogP of 16.35, 24 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-acetylpiperazin-1-yl)-2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(2-methoxyethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(trideuteriomethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2-methyl-1,3-thiazol-5-yl)-4-morpholin-4-yl-1H-pyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 165047596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).