2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-(cyclopropylmethyl)-6-[5-methyl-2-(1-methylpyrrol-2-yl)-1,3-thiazol-4-yl]pyrido[2,3-d]pyrimidin-7-one;6-[4-chloro-2-(2-methylpyrazol-3-yl)phenyl]-8-cyclopentyl-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(5-methyl-1-pyridin-4-ylimidazol-4-yl)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one

C96H102Cl2FN25O3S — CID 157466376

About 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-(cyclopropylmethyl)-6-[5-methyl-2-(1-methylpyrrol-2-yl)-1,3-thiazol-4-yl]pyrido[2,3-d]pyrimidin-7-one;6-[4-chloro-2-(2-methylpyrazol-3-yl)phenyl]-8-cyclopentyl-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(5-methyl-1-pyridin-4-ylimidazol-4-yl)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one

2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-(cyclopropylmethyl)-6-[5-methyl-2-(1-methylpyrrol-2-yl)-1,3-thiazol-4-yl]pyrido[2,3-d]pyrimidin-7-one;6-[4-chloro-2-(2-methylpyrazol-3-yl)phenyl]-8-cyclopentyl-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(5-methyl-1-pyridin-4-ylimidazol-4-yl)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 157466376) has the molecular formula C96H102Cl2FN25O3S and a molecular weight of 1776.01 g/mol. Its IUPAC name is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-(cyclopropylmethyl)-6-[5-methyl-2-(1-methylpyrrol-2-yl)-1,3-thiazol-4-yl]pyrido[2,3-d]pyrimidin-7-one;6-[4-chloro-2-(2-methylpyrazol-3-yl)phenyl]-8-cyclopentyl-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(5-methyl-1-pyridin-4-ylimidazol-4-yl)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-(cyclopropylmethyl)-6-[5-methyl-2-(1-methylpyrrol-2-yl)-1,3-thiazol-4-yl]pyrido[2,3-d]pyrimidin-7-one;6-[4-chloro-2-(2-methylpyrazol-3-yl)phenyl]-8-cyclopentyl-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(5-methyl-1-pyridin-4-ylimidazol-4-yl)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 157466376
• Molecular Formula: C96H102Cl2FN25O3S
• Molecular Weight: 1776.01 g/mol
• Exact Mass: 1773.77
• IUPAC Name: 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-(cyclopropylmethyl)-6-[5-methyl-2-(1-methylpyrrol-2-yl)-1,3-thiazol-4-yl]pyrido[2,3-d]pyrimidin-7-one;6-[4-chloro-2-(2-methylpyrazol-3-yl)phenyl]-8-cyclopentyl-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(5-methyl-1-pyridin-4-ylimidazol-4-yl)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
• SMILES: C[C@@H]1CN(c2ccc(Nc3ncc4cc(-c5ccc(Cl)cc5-c5ccnn5C)c(=O)n(C5CCCC5)c4n3)cc2F)C[C@H](C)N1.Cc1c(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(Cl)c4)nc3n(C(C)C)c2=O)ncn1-c1ccncc1.Cc1sc(-c2cccn2C)nc1-c1cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc2n(CC2CC2)c1=O
• InChI: InChI=1S/C34H36ClFN8O.C33H36N8OS.C29H30ClN9O/c1-20-18-43(19-21(2)39-20)31-11-9-24(16-29(31)36)40-34-37-17-22-14-28(33(45)44(32(22)41-34)25-6-4-5-7-25)26-10-8-23(35)15-27(26)30-12-13-38-42(30)3;1-21-29(36-31(43-21)28-6-4-13-38(28)2)27-17-23-18-34-33(37-30(23)41(32(27)42)19-22-7-8-22)35-24-9-11-25(12-10-24)40-16-15-39-14-3-5-26(39)20-40;1-18(2)39-27-20(14-23(28(39)40)26-19(3)38(17-34-26)22-6-8-31-9-7-22)16-33-29(36-27)35-21-4-5-25(24(30)15-21)37-12-10-32-11-13-37/h8-17,20-21,25,39H,4-7,18-19H2,1-3H3,(H,37,40,41);4,6,9-13,17-18,22,26H,3,5,7-8,14-16,19-20H2,1-2H3,(H,34,35,37);4-9,14-18,32H,10-13H2,1-3H3,(H,33,35,36)/t20-,21+
• InChIKey: BUNJUXFCDLHHHO-UPAKMEFQSA-N
• XLogP: 17.10
• TPSA: 282.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 29
• Rotatable Bonds: 19
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1776.01
LogP ≤ 5	17.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-(cyclopropylmethyl)-6-[5-methyl-2-(1-methylpyrrol-2-yl)-1,3-thiazol-4-yl]pyrido[2,3-d]pyrimidin-7-one;6-[4-chloro-2-(2-methylpyrazol-3-yl)phenyl]-8-cyclopentyl-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(5-methyl-1-pyridin-4-ylimidazol-4-yl)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-(cyclopropylmethyl)-6-[5-methyl-2-(1-methylpyrrol-2-yl)-1,3-thiazol-4-yl]pyrido[2,3-d]pyrimidin-7-one;6-[4-chloro-2-(2-methylpyrazol-3-yl)phenyl]-8-cyclopentyl-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(5-methyl-1-pyridin-4-ylimidazol-4-yl)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one (CID 157466376) is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-(cyclopropylmethyl)-6-[5-methyl-2-(1-methylpyrrol-2-yl)-1,3-thiazol-4-yl]pyrido[2,3-d]pyrimidin-7-one;6-[4-chloro-2-(2-methylpyrazol-3-yl)phenyl]-8-cyclopentyl-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(5-methyl-1-pyridin-4-ylimidazol-4-yl)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-(cyclopropylmethyl)-6-[5-methyl-2-(1-methylpyrrol-2-yl)-1,3-thiazol-4-yl]pyrido[2,3-d]pyrimidin-7-one;6-[4-chloro-2-(2-methylpyrazol-3-yl)phenyl]-8-cyclopentyl-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(5-methyl-1-pyridin-4-ylimidazol-4-yl)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-(cyclopropylmethyl)-6-[5-methyl-2-(1-methylpyrrol-2-yl)-1,3-thiazol-4-yl]pyrido[2,3-d]pyrimidin-7-one;6-[4-chloro-2-(2-methylpyrazol-3-yl)phenyl]-8-cyclopentyl-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(5-methyl-1-pyridin-4-ylimidazol-4-yl)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one is C[C@@H]1CN(c2ccc(Nc3ncc4cc(-c5ccc(Cl)cc5-c5ccnn5C)c(=O)n(C5CCCC5)c4n3)cc2F)C[C@H](C)N1.Cc1c(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(Cl)c4)nc3n(C(C)C)c2=O)ncn1-c1ccncc1.Cc1sc(-c2cccn2C)nc1-c1cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc2n(CC2CC2)c1=O.

What is the InChIKey of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-(cyclopropylmethyl)-6-[5-methyl-2-(1-methylpyrrol-2-yl)-1,3-thiazol-4-yl]pyrido[2,3-d]pyrimidin-7-one;6-[4-chloro-2-(2-methylpyrazol-3-yl)phenyl]-8-cyclopentyl-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(5-methyl-1-pyridin-4-ylimidazol-4-yl)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?

The InChIKey is BUNJUXFCDLHHHO-UPAKMEFQSA-N. The full InChI is InChI=1S/C34H36ClFN8O.C33H36N8OS.C29H30ClN9O/c1-20-18-43(19-21(2)39-20)31-11-9-24(16-29(31)36)40-34-37-17-22-14-28(33(45)44(32(22)41-34)25-6-4-5-7-25)26-10-8-23(35)15-27(26)30-12-13-38-42(30)3;1-21-29(36-31(43-21)28-6-4-13-38(28)2)27-17-23-18-34-33(37-30(23)41(32(27)42)19-22-7-8-22)35-24-9-11-25(12-10-24)40-16-15-39-14-3-5-26(39)20-40;1-18(2)39-27-20(14-23(28(39)40)26-19(3)38(17-34-26)22-6-8-31-9-7-22)16-33-29(36-27)35-21-4-5-25(24(30)15-21)37-12-10-32-11-13-37/h8-17,20-21,25,39H,4-7,18-19H2,1-3H3,(H,37,40,41);4,6,9-13,17-18,22,26H,3,5,7-8,14-16,19-20H2,1-2H3,(H,34,35,37);4-9,14-18,32H,10-13H2,1-3H3,(H,33,35,36)/t20-,21+;;.

What are the key properties of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-(cyclopropylmethyl)-6-[5-methyl-2-(1-methylpyrrol-2-yl)-1,3-thiazol-4-yl]pyrido[2,3-d]pyrimidin-7-one;6-[4-chloro-2-(2-methylpyrazol-3-yl)phenyl]-8-cyclopentyl-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(5-methyl-1-pyridin-4-ylimidazol-4-yl)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?

2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-(cyclopropylmethyl)-6-[5-methyl-2-(1-methylpyrrol-2-yl)-1,3-thiazol-4-yl]pyrido[2,3-d]pyrimidin-7-one;6-[4-chloro-2-(2-methylpyrazol-3-yl)phenyl]-8-cyclopentyl-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(5-methyl-1-pyridin-4-ylimidazol-4-yl)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 1776.01 g/mol, XLogP of 17.10, 19 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-(cyclopropylmethyl)-6-[5-methyl-2-(1-methylpyrrol-2-yl)-1,3-thiazol-4-yl]pyrido[2,3-d]pyrimidin-7-one;6-[4-chloro-2-(2-methylpyrazol-3-yl)phenyl]-8-cyclopentyl-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(5-methyl-1-pyridin-4-ylimidazol-4-yl)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 157466376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).