6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;2-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-4-[(1-methylpyrazol-4-yl)amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;2-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-4-(1-methylpyrazol-4-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;7-fluoro-4-(4-morpholin-4-ylanilino)-6-[(1-prop-2-enoylazepan-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

C84H100F2N26O6S — CID 161027069

About 6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;2-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-4-[(1-methylpyrazol-4-yl)amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;2-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-4-(1-methylpyrazol-4-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;7-fluoro-4-(4-morpholin-4-ylanilino)-6-[(1-prop-2-enoylazepan-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;2-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-4-[(1-methylpyrazol-4-yl)amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;2-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-4-(1-methylpyrazol-4-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;7-fluoro-4-(4-morpholin-4-ylanilino)-6-[(1-prop-2-enoylazepan-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (PubChem CID 161027069) has the molecular formula C84H100F2N26O6S and a molecular weight of 1639.96 g/mol. Its IUPAC name is 6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;2-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-4-[(1-methylpyrazol-4-yl)amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;2-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-4-(1-methylpyrazol-4-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;7-fluoro-4-(4-morpholin-4-ylanilino)-6-[(1-prop-2-enoylazepan-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

• Compound Name: 6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;2-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-4-[(1-methylpyrazol-4-yl)amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;2-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-4-(1-methylpyrazol-4-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;7-fluoro-4-(4-morpholin-4-ylanilino)-6-[(1-prop-2-enoylazepan-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
• PubChem CID: 161027069
• Molecular Formula: C84H100F2N26O6S
• Molecular Weight: 1639.96 g/mol
• Exact Mass: 1638.80
• IUPAC Name: 6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;2-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-4-[(1-methylpyrazol-4-yl)amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;2-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-4-(1-methylpyrazol-4-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;7-fluoro-4-(4-morpholin-4-ylanilino)-6-[(1-prop-2-enoylazepan-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
• SMILES: C=CC(=C)N1CCCC(Nc2nc(-c3cnc(C)s3)c3c(c2F)CNC3=O)C1.C=CC(=C)N1CCCC(Nc2nc3c(c(-c4cnn(C)c4)n2)C(=O)NC3)C1.C=CC(=C)N1CCCC(Nc2nc3c(c(Nc4cnn(C)c4)n2)C(=O)NC3)C1.C=CC(=O)N1CCCCC(Nc2nc(Nc3ccc(N4CCOCC4)cc3)c3c(c2F)CNC3=O)C1
• InChI: InChI=1S/C26H31FN6O3.C20H22FN5OS.C19H24N8O.C19H23N7O/c1-2-21(34)33-10-4-3-5-18(16-33)30-25-23(27)20-15-28-26(35)22(20)24(31-25)29-17-6-8-19(9-7-17)32-11-13-36-14-12-32;1-4-11(2)26-7-5-6-13(10-26)24-19-17(21)14-8-23-20(27)16(14)18(25-19)15-9-22-12(3)28-15;1-4-12(2)27-7-5-6-13(11-27)23-19-24-15-9-20-18(28)16(15)17(25-19)22-14-8-21-26(3)10-14;1-4-12(2)26-7-5-6-14(11-26)22-19-23-15-9-20-18(27)16(15)17(24-19)13-8-21-25(3)10-13/h2,6-9,18H,1,3-5,10-16H2,(H,28,35)(H2,29,30,31);4,9,13H,1-2,5-8,10H2,3H3,(H,23,27)(H,24,25);4,8,10,13H,1-2,5-7,9,11H2,3H3,(H,20,28)(H2,22,23,24,25);4,8,10,14H,1-2,5-7,9,11H2,3H3,(H,20,27)(H,22,23,24)
• InChIKey: TZCXCDYBHHCZGN-UHFFFAOYSA-N
• XLogP: 9.96
• TPSA: 356.95 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 28
• Rotatable Bonds: 22
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1639.96
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;2-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-4-[(1-methylpyrazol-4-yl)amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;2-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-4-(1-methylpyrazol-4-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;7-fluoro-4-(4-morpholin-4-ylanilino)-6-[(1-prop-2-enoylazepan-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?

The IUPAC name of 6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;2-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-4-[(1-methylpyrazol-4-yl)amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;2-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-4-(1-methylpyrazol-4-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;7-fluoro-4-(4-morpholin-4-ylanilino)-6-[(1-prop-2-enoylazepan-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (CID 161027069) is 6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;2-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-4-[(1-methylpyrazol-4-yl)amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;2-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-4-(1-methylpyrazol-4-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;7-fluoro-4-(4-morpholin-4-ylanilino)-6-[(1-prop-2-enoylazepan-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

What is the SMILES notation for 6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;2-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-4-[(1-methylpyrazol-4-yl)amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;2-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-4-(1-methylpyrazol-4-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;7-fluoro-4-(4-morpholin-4-ylanilino)-6-[(1-prop-2-enoylazepan-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?

The canonical SMILES for 6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;2-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-4-[(1-methylpyrazol-4-yl)amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;2-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-4-(1-methylpyrazol-4-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;7-fluoro-4-(4-morpholin-4-ylanilino)-6-[(1-prop-2-enoylazepan-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is C=CC(=C)N1CCCC(Nc2nc(-c3cnc(C)s3)c3c(c2F)CNC3=O)C1.C=CC(=C)N1CCCC(Nc2nc3c(c(-c4cnn(C)c4)n2)C(=O)NC3)C1.C=CC(=C)N1CCCC(Nc2nc3c(c(Nc4cnn(C)c4)n2)C(=O)NC3)C1.C=CC(=O)N1CCCCC(Nc2nc(Nc3ccc(N4CCOCC4)cc3)c3c(c2F)CNC3=O)C1.

What is the InChIKey of 6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;2-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-4-[(1-methylpyrazol-4-yl)amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;2-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-4-(1-methylpyrazol-4-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;7-fluoro-4-(4-morpholin-4-ylanilino)-6-[(1-prop-2-enoylazepan-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?

The InChIKey is TZCXCDYBHHCZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O3.C20H22FN5OS.C19H24N8O.C19H23N7O/c1-2-21(34)33-10-4-3-5-18(16-33)30-25-23(27)20-15-28-26(35)22(20)24(31-25)29-17-6-8-19(9-7-17)32-11-13-36-14-12-32;1-4-11(2)26-7-5-6-13(10-26)24-19-17(21)14-8-23-20(27)16(14)18(25-19)15-9-22-12(3)28-15;1-4-12(2)27-7-5-6-13(11-27)23-19-24-15-9-20-18(28)16(15)17(25-19)22-14-8-21-26(3)10-14;1-4-12(2)26-7-5-6-14(11-26)22-19-23-15-9-20-18(27)16(15)17(24-19)13-8-21-25(3)10-13/h2,6-9,18H,1,3-5,10-16H2,(H,28,35)(H2,29,30,31);4,9,13H,1-2,5-8,10H2,3H3,(H,23,27)(H,24,25);4,8,10,13H,1-2,5-7,9,11H2,3H3,(H,20,28)(H2,22,23,24,25);4,8,10,14H,1-2,5-7,9,11H2,3H3,(H,20,27)(H,22,23,24).

What are the key properties of 6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;2-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-4-[(1-methylpyrazol-4-yl)amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;2-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-4-(1-methylpyrazol-4-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;7-fluoro-4-(4-morpholin-4-ylanilino)-6-[(1-prop-2-enoylazepan-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?

6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;2-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-4-[(1-methylpyrazol-4-yl)amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;2-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-4-(1-methylpyrazol-4-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;7-fluoro-4-(4-morpholin-4-ylanilino)-6-[(1-prop-2-enoylazepan-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one has a molecular weight of 1639.96 g/mol, XLogP of 9.96, 22 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;2-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-4-[(1-methylpyrazol-4-yl)amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;2-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-4-(1-methylpyrazol-4-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;7-fluoro-4-(4-morpholin-4-ylanilino)-6-[(1-prop-2-enoylazepan-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 161027069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).