2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[[5-(cyclopenten-1-yl)-1,2-thiazol-4-yl]methyl]-6-(1-cyclopropylethenyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[(4-cyclopropyl-1,3-thiazol-5-yl)methyl]-6-ethoxypyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylpropanoyl)-8-[(5-methyl-2-pyrrolidin-3-ylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[(1-pyridin-4-ylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one

C126H140ClF4N29O6S3 — CID 157171182

About 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[[5-(cyclopenten-1-yl)-1,2-thiazol-4-yl]methyl]-6-(1-cyclopropylethenyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[(4-cyclopropyl-1,3-thiazol-5-yl)methyl]-6-ethoxypyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylpropanoyl)-8-[(5-methyl-2-pyrrolidin-3-ylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[(1-pyridin-4-ylpyrrol-2-yl)methyl]pyrido[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-[[5-(cyclopenten-1-yl)-1,2-thiazol-4-yl]methyl]-6-(1-cyclopropylethenyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[(4-cyclopropyl-1,3-thiazol-5-yl)methyl]-6-ethoxypyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylpropanoyl)-8-[(5-methyl-2-pyrrolidin-3-ylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[(1-pyridin-4-ylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 157171182) has the molecular formula C126H140ClF4N29O6S3 and a molecular weight of 2364.35 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-[[5-(cyclopenten-1-yl)-1,2-thiazol-4-yl]methyl]-6-(1-cyclopropylethenyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[(4-cyclopropyl-1,3-thiazol-5-yl)methyl]-6-ethoxypyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylpropanoyl)-8-[(5-methyl-2-pyrrolidin-3-ylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[(1-pyridin-4-ylpyrrol-2-yl)methyl]pyrido[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-[[5-(cyclopenten-1-yl)-1,2-thiazol-4-yl]methyl]-6-(1-cyclopropylethenyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[(4-cyclopropyl-1,3-thiazol-5-yl)methyl]-6-ethoxypyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylpropanoyl)-8-[(5-methyl-2-pyrrolidin-3-ylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[(1-pyridin-4-ylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 157171182
• Molecular Formula: C126H140ClF4N29O6S3
• Molecular Weight: 2364.35 g/mol
• Exact Mass: 2362.03
• IUPAC Name: 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[[5-(cyclopenten-1-yl)-1,2-thiazol-4-yl]methyl]-6-(1-cyclopropylethenyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[(4-cyclopropyl-1,3-thiazol-5-yl)methyl]-6-ethoxypyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylpropanoyl)-8-[(5-methyl-2-pyrrolidin-3-ylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[(1-pyridin-4-ylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=C(c1cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc2n(Cc2cnsc2C2=CCCC2)c1=O)C1CC1.CCC(CC)c1cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc2n(Cc2cccn2-c2ccncc2)c1=O.CCOc1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(Cc2scnc2C2CC2)c1=O.Cc1cc(Cn2c(=O)c(C(=O)C(C)C)cc3cnc(Nc4ccc(N5C[C@@H](C)N[C@@H](C)C5)c(F)c4)nc32)c(C2CCNC2)s1
• InChI: InChI=1S/C34H37N7OS.C33H35F3N8O.C33H40FN7O2S.C26H28ClN7O2S/c1-22(23-8-9-23)30-17-25-18-35-34(37-27-10-12-28(13-11-27)40-16-15-39-14-4-7-29(39)21-40)38-32(25)41(33(30)42)20-26-19-36-43-31(26)24-5-2-3-6-24;1-3-22(4-2)27-18-23-20-39-32(40-24-7-8-29(28(19-24)33(34,35)36)42-16-13-38-14-17-42)41-30(23)44(31(27)45)21-26-6-5-15-43(26)25-9-11-37-12-10-25;1-18(2)29(42)26-11-23-14-36-33(38-25-6-7-28(27(34)12-25)40-15-19(3)37-20(4)16-40)39-31(23)41(32(26)43)17-24-10-21(5)44-30(24)22-8-9-35-13-22;1-2-36-21-11-17-13-29-26(31-18-5-6-20(19(27)12-18)33-9-7-28-8-10-33)32-24(17)34(25(21)35)14-22-23(16-3-4-16)30-15-37-22/h5,10-13,17-19,23,29H,1-4,6-9,14-16,20-21H2,(H,35,37,38);5-12,15,18-20,22,38H,3-4,13-14,16-17,21H2,1-2H3,(H,39,40,41);6-7,10-12,14,18-20,22,35,37H,8-9,13,15-17H2,1-5H3,(H,36,38,39);5-6,11-13,15-16,28H,2-4,7-10,14H2,1H3,(H,29,31,32)/t;;19-,20+,22?
• InChIKey: ANMCUFZRMAEBAW-ALBVYKLRSA-N
• XLogP: 21.99
• TPSA: 373.46 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 38
• Rotatable Bonds: 33
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2364.35
LogP ≤ 5	21.99
H-Bond Donors ≤ 5	8
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-[[5-(cyclopenten-1-yl)-1,2-thiazol-4-yl]methyl]-6-(1-cyclopropylethenyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[(4-cyclopropyl-1,3-thiazol-5-yl)methyl]-6-ethoxypyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylpropanoyl)-8-[(5-methyl-2-pyrrolidin-3-ylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[(1-pyridin-4-ylpyrrol-2-yl)methyl]pyrido[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-[[5-(cyclopenten-1-yl)-1,2-thiazol-4-yl]methyl]-6-(1-cyclopropylethenyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[(4-cyclopropyl-1,3-thiazol-5-yl)methyl]-6-ethoxypyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylpropanoyl)-8-[(5-methyl-2-pyrrolidin-3-ylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[(1-pyridin-4-ylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one (CID 157171182) is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[[5-(cyclopenten-1-yl)-1,2-thiazol-4-yl]methyl]-6-(1-cyclopropylethenyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[(4-cyclopropyl-1,3-thiazol-5-yl)methyl]-6-ethoxypyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylpropanoyl)-8-[(5-methyl-2-pyrrolidin-3-ylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[(1-pyridin-4-ylpyrrol-2-yl)methyl]pyrido[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-[[5-(cyclopenten-1-yl)-1,2-thiazol-4-yl]methyl]-6-(1-cyclopropylethenyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[(4-cyclopropyl-1,3-thiazol-5-yl)methyl]-6-ethoxypyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylpropanoyl)-8-[(5-methyl-2-pyrrolidin-3-ylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[(1-pyridin-4-ylpyrrol-2-yl)methyl]pyrido[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-[[5-(cyclopenten-1-yl)-1,2-thiazol-4-yl]methyl]-6-(1-cyclopropylethenyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[(4-cyclopropyl-1,3-thiazol-5-yl)methyl]-6-ethoxypyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylpropanoyl)-8-[(5-methyl-2-pyrrolidin-3-ylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[(1-pyridin-4-ylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one is C=C(c1cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc2n(Cc2cnsc2C2=CCCC2)c1=O)C1CC1.CCC(CC)c1cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc2n(Cc2cccn2-c2ccncc2)c1=O.CCOc1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(Cc2scnc2C2CC2)c1=O.Cc1cc(Cn2c(=O)c(C(=O)C(C)C)cc3cnc(Nc4ccc(N5C[C@@H](C)N[C@@H](C)C5)c(F)c4)nc32)c(C2CCNC2)s1.

What is the InChIKey of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[[5-(cyclopenten-1-yl)-1,2-thiazol-4-yl]methyl]-6-(1-cyclopropylethenyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[(4-cyclopropyl-1,3-thiazol-5-yl)methyl]-6-ethoxypyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylpropanoyl)-8-[(5-methyl-2-pyrrolidin-3-ylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[(1-pyridin-4-ylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is ANMCUFZRMAEBAW-ALBVYKLRSA-N. The full InChI is InChI=1S/C34H37N7OS.C33H35F3N8O.C33H40FN7O2S.C26H28ClN7O2S/c1-22(23-8-9-23)30-17-25-18-35-34(37-27-10-12-28(13-11-27)40-16-15-39-14-4-7-29(39)21-40)38-32(25)41(33(30)42)20-26-19-36-43-31(26)24-5-2-3-6-24;1-3-22(4-2)27-18-23-20-39-32(40-24-7-8-29(28(19-24)33(34,35)36)42-16-13-38-14-17-42)41-30(23)44(31(27)45)21-26-6-5-15-43(26)25-9-11-37-12-10-25;1-18(2)29(42)26-11-23-14-36-33(38-25-6-7-28(27(34)12-25)40-15-19(3)37-20(4)16-40)39-31(23)41(32(26)43)17-24-10-21(5)44-30(24)22-8-9-35-13-22;1-2-36-21-11-17-13-29-26(31-18-5-6-20(19(27)12-18)33-9-7-28-8-10-33)32-24(17)34(25(21)35)14-22-23(16-3-4-16)30-15-37-22/h5,10-13,17-19,23,29H,1-4,6-9,14-16,20-21H2,(H,35,37,38);5-12,15,18-20,22,38H,3-4,13-14,16-17,21H2,1-2H3,(H,39,40,41);6-7,10-12,14,18-20,22,35,37H,8-9,13,15-17H2,1-5H3,(H,36,38,39);5-6,11-13,15-16,28H,2-4,7-10,14H2,1H3,(H,29,31,32)/t;;19-,20+,22?;.

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-[[5-(cyclopenten-1-yl)-1,2-thiazol-4-yl]methyl]-6-(1-cyclopropylethenyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[(4-cyclopropyl-1,3-thiazol-5-yl)methyl]-6-ethoxypyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylpropanoyl)-8-[(5-methyl-2-pyrrolidin-3-ylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[(1-pyridin-4-ylpyrrol-2-yl)methyl]pyrido[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-[[5-(cyclopenten-1-yl)-1,2-thiazol-4-yl]methyl]-6-(1-cyclopropylethenyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[(4-cyclopropyl-1,3-thiazol-5-yl)methyl]-6-ethoxypyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylpropanoyl)-8-[(5-methyl-2-pyrrolidin-3-ylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[(1-pyridin-4-ylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2364.35 g/mol, XLogP of 21.99, 33 rotatable bonds, 8 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-[[5-(cyclopenten-1-yl)-1,2-thiazol-4-yl]methyl]-6-(1-cyclopropylethenyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[(4-cyclopropyl-1,3-thiazol-5-yl)methyl]-6-ethoxypyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(2-methylpropanoyl)-8-[(5-methyl-2-pyrrolidin-3-ylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[(1-pyridin-4-ylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 157171182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).