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-(3,5-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(3,5-dimethyl-1-pyridin-4-ylpyrazol-4-yl)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(2-fluoro-4-pyrimidin-5-ylphenyl)pyrido[2,3-d]pyrimidin-7-one;methane

C128H136Cl2F3N33O4S — CID 158091276

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-(3,5-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(3,5-dimethyl-1-pyridin-4-ylpyrazol-4-yl)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(2-fluoro-4-pyrimidin-5-ylphenyl)pyrido[2,3-d]pyrimidin-7-one;methane

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-(3,5-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(3,5-dimethyl-1-pyridin-4-ylpyrazol-4-yl)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(2-fluoro-4-pyrimidin-5-ylphenyl)pyrido[2,3-d]pyrimidin-7-one;methane (PubChem CID 158091276) has the molecular formula C128H136Cl2F3N33O4S and a molecular weight of 2360.69 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-(3,5-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(3,5-dimethyl-1-pyridin-4-ylpyrazol-4-yl)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(2-fluoro-4-pyrimidin-5-ylphenyl)pyrido[2,3-d]pyrimidin-7-one;methane.

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-(3,5-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(3,5-dimethyl-1-pyridin-4-ylpyrazol-4-yl)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(2-fluoro-4-pyrimidin-5-ylphenyl)pyrido[2,3-d]pyrimidin-7-one;methane
• PubChem CID: 158091276
• Molecular Formula: C128H136Cl2F3N33O4S
• Molecular Weight: 2360.69 g/mol
• Exact Mass: 2358.05
• 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-(3,5-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(3,5-dimethyl-1-pyridin-4-ylpyrazol-4-yl)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(2-fluoro-4-pyrimidin-5-ylphenyl)pyrido[2,3-d]pyrimidin-7-one;methane
• SMILES: C.CC1CN(c2ccc(Nc3ncc4cc(-c5ccc(Cl)cc5-c5ccnn5C)c(=O)n(C5CCCC5)c4n3)cc2F)CC(C)N1.CCn1c(=O)c(-c2ccc(-c3cncnc3)cc2F)cc2cnc(Nc3ccc(N4CCNCC4C)c(F)c3)nc21.Cc1nn(-c2ccncc2)c(C)c1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(C(C)C)c1=O.Cc1sc(-c2cccn2C)nc1-c1cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc2n(CC2CC2)c1=O
• InChI: InChI=1S/C34H36ClFN8O.C33H36N8OS.C30H32ClN9O.C30H28F2N8O.CH4/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)39-28-21(15-24(29(39)41)27-19(3)37-40(20(27)4)23-7-9-32-10-8-23)17-34-30(36-28)35-22-5-6-26(25(31)16-22)38-13-11-33-12-14-38;1-3-39-28-20(10-24(29(39)41)23-6-4-19(11-25(23)31)21-14-34-17-35-15-21)16-36-30(38-28)37-22-5-7-27(26(32)12-22)40-9-8-33-13-18(40)2;/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);5-10,15-18,33H,11-14H2,1-4H3,(H,34,35,36);4-7,10-12,14-18,33H,3,8-9,13H2,1-2H3,(H,36,37,38);1H4
• InChIKey: FODBREAOBKPFPL-UHFFFAOYSA-N
• XLogP: 22.80
• TPSA: 383.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 38
• Rotatable Bonds: 25
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2360.69
LogP ≤ 5	22.80
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	38

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-(3,5-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(3,5-dimethyl-1-pyridin-4-ylpyrazol-4-yl)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(2-fluoro-4-pyrimidin-5-ylphenyl)pyrido[2,3-d]pyrimidin-7-one;methane?

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-(3,5-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(3,5-dimethyl-1-pyridin-4-ylpyrazol-4-yl)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(2-fluoro-4-pyrimidin-5-ylphenyl)pyrido[2,3-d]pyrimidin-7-one;methane (CID 158091276) 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-(3,5-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(3,5-dimethyl-1-pyridin-4-ylpyrazol-4-yl)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(2-fluoro-4-pyrimidin-5-ylphenyl)pyrido[2,3-d]pyrimidin-7-one;methane.

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-(3,5-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(3,5-dimethyl-1-pyridin-4-ylpyrazol-4-yl)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(2-fluoro-4-pyrimidin-5-ylphenyl)pyrido[2,3-d]pyrimidin-7-one;methane?

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-(3,5-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(3,5-dimethyl-1-pyridin-4-ylpyrazol-4-yl)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(2-fluoro-4-pyrimidin-5-ylphenyl)pyrido[2,3-d]pyrimidin-7-one;methane is C.CC1CN(c2ccc(Nc3ncc4cc(-c5ccc(Cl)cc5-c5ccnn5C)c(=O)n(C5CCCC5)c4n3)cc2F)CC(C)N1.CCn1c(=O)c(-c2ccc(-c3cncnc3)cc2F)cc2cnc(Nc3ccc(N4CCNCC4C)c(F)c3)nc21.Cc1nn(-c2ccncc2)c(C)c1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(C(C)C)c1=O.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-(3,5-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(3,5-dimethyl-1-pyridin-4-ylpyrazol-4-yl)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(2-fluoro-4-pyrimidin-5-ylphenyl)pyrido[2,3-d]pyrimidin-7-one;methane?

The InChIKey is FODBREAOBKPFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36ClFN8O.C33H36N8OS.C30H32ClN9O.C30H28F2N8O.CH4/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)39-28-21(15-24(29(39)41)27-19(3)37-40(20(27)4)23-7-9-32-10-8-23)17-34-30(36-28)35-22-5-6-26(25(31)16-22)38-13-11-33-12-14-38;1-3-39-28-20(10-24(29(39)41)23-6-4-19(11-25(23)31)21-14-34-17-35-15-21)16-36-30(38-28)37-22-5-7-27(26(32)12-22)40-9-8-33-13-18(40)2;/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);5-10,15-18,33H,11-14H2,1-4H3,(H,34,35,36);4-7,10-12,14-18,33H,3,8-9,13H2,1-2H3,(H,36,37,38);1H4.

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-(3,5-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(3,5-dimethyl-1-pyridin-4-ylpyrazol-4-yl)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(2-fluoro-4-pyrimidin-5-ylphenyl)pyrido[2,3-d]pyrimidin-7-one;methane?

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-(3,5-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(3,5-dimethyl-1-pyridin-4-ylpyrazol-4-yl)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(2-fluoro-4-pyrimidin-5-ylphenyl)pyrido[2,3-d]pyrimidin-7-one;methane has a molecular weight of 2360.69 g/mol, XLogP of 22.80, 25 rotatable bonds, 7 hydrogen bond donors, and 38 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-(3,5-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(3,5-dimethyl-1-pyridin-4-ylpyrazol-4-yl)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(2-fluoro-4-pyrimidin-5-ylphenyl)pyrido[2,3-d]pyrimidin-7-one;methane is sourced from PubChem (CID 158091276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).