2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2-methylcyclopenten-1-yl)-8-[[5-methyl-2-(oxan-4-yl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-bromo-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[(4-pyridin-4-yl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-[[5-(1,3-thiazol-2-yl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[(5-pyrrolidin-3-yl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one

C122H131BrClF2N33O5S5 — CID 161014096

About 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2-methylcyclopenten-1-yl)-8-[[5-methyl-2-(oxan-4-yl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-bromo-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[(4-pyridin-4-yl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-[[5-(1,3-thiazol-2-yl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[(5-pyrrolidin-3-yl-1,3-thiazol-4-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]-6-(2-methylcyclopenten-1-yl)-8-[[5-methyl-2-(oxan-4-yl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-bromo-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[(4-pyridin-4-yl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-[[5-(1,3-thiazol-2-yl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[(5-pyrrolidin-3-yl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 161014096) has the molecular formula C122H131BrClF2N33O5S5 and a molecular weight of 2453.30 g/mol. Its IUPAC name is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2-methylcyclopenten-1-yl)-8-[[5-methyl-2-(oxan-4-yl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-bromo-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[(4-pyridin-4-yl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-[[5-(1,3-thiazol-2-yl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[(5-pyrrolidin-3-yl-1,3-thiazol-4-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]-6-(2-methylcyclopenten-1-yl)-8-[[5-methyl-2-(oxan-4-yl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-bromo-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[(4-pyridin-4-yl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-[[5-(1,3-thiazol-2-yl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[(5-pyrrolidin-3-yl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 161014096
• Molecular Formula: C122H131BrClF2N33O5S5
• Molecular Weight: 2453.30 g/mol
• Exact Mass: 2449.85
• IUPAC Name: 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2-methylcyclopenten-1-yl)-8-[[5-methyl-2-(oxan-4-yl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-bromo-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[(4-pyridin-4-yl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-[[5-(1,3-thiazol-2-yl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[(5-pyrrolidin-3-yl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CC1=C(c2cc3cnc(Nc4ccc(N5CCN6CCCC6C5)cc4)nc3n(Cc3cc(C)sc3C3CCOCC3)c2=O)CCC1.CC1CNCCN1c1ccc(Nc2ncc3cc(Br)c(=O)n(Cc4scnc4-c4ccncc4)c3n2)cc1F.CCN(CC)c1cc2cnc(Nc3ccc(N4CCNC(C)C4)c(F)c3)nc2n(Cc2ncsc2C2CCNC2)c1=O.Cn1ccnc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(Cc2cnsc2-c2nccs2)c1=O
• InChI: InChI=1S/C37H44N6O2S.C30H38FN9OS.C28H25ClN10OS2.C27H24BrFN8OS/c1-24-5-3-7-32(24)33-20-27-21-38-37(39-29-8-10-30(11-9-29)42-16-15-41-14-4-6-31(41)23-42)40-35(27)43(36(33)44)22-28-19-25(2)46-34(28)26-12-17-45-18-13-26;1-4-38(5-2)26-12-21-15-34-30(36-22-6-7-25(23(31)13-22)39-11-10-33-19(3)16-39)37-28(21)40(29(26)41)17-24-27(42-18-35-24)20-8-9-32-14-20;1-37-8-6-31-25(37)20-12-17-14-33-28(35-19-2-3-22(21(29)13-19)38-9-4-30-5-10-38)36-24(17)39(27(20)40)16-18-15-34-42-23(18)26-32-7-11-41-26;1-16-12-31-8-9-36(16)22-3-2-19(11-21(22)29)34-27-32-13-18-10-20(28)26(38)37(25(18)35-27)14-23-24(33-15-39-23)17-4-6-30-7-5-17/h8-11,19-21,26,31H,3-7,12-18,22-23H2,1-2H3,(H,38,39,40);6-7,12-13,15,18-20,32-33H,4-5,8-11,14,16-17H2,1-3H3,(H,34,36,37);2-3,6-8,11-15,30H,4-5,9-10,16H2,1H3,(H,33,35,36);2-7,10-11,13,15-16,31H,8-9,12,14H2,1H3,(H,32,34,35)
• InChIKey: TXMPPSHHICHJDR-UHFFFAOYSA-N
• XLogP: 20.42
• TPSA: 398.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 43
• Rotatable Bonds: 29
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2453.30
LogP ≤ 5	20.42
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	43

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]-6-(2-methylcyclopenten-1-yl)-8-[[5-methyl-2-(oxan-4-yl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-bromo-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[(4-pyridin-4-yl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-[[5-(1,3-thiazol-2-yl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[(5-pyrrolidin-3-yl-1,3-thiazol-4-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]-6-(2-methylcyclopenten-1-yl)-8-[[5-methyl-2-(oxan-4-yl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-bromo-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[(4-pyridin-4-yl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-[[5-(1,3-thiazol-2-yl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[(5-pyrrolidin-3-yl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one (CID 161014096) is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2-methylcyclopenten-1-yl)-8-[[5-methyl-2-(oxan-4-yl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-bromo-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[(4-pyridin-4-yl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-[[5-(1,3-thiazol-2-yl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[(5-pyrrolidin-3-yl-1,3-thiazol-4-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]-6-(2-methylcyclopenten-1-yl)-8-[[5-methyl-2-(oxan-4-yl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-bromo-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[(4-pyridin-4-yl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-[[5-(1,3-thiazol-2-yl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[(5-pyrrolidin-3-yl-1,3-thiazol-4-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]-6-(2-methylcyclopenten-1-yl)-8-[[5-methyl-2-(oxan-4-yl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-bromo-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[(4-pyridin-4-yl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-[[5-(1,3-thiazol-2-yl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[(5-pyrrolidin-3-yl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one is CC1=C(c2cc3cnc(Nc4ccc(N5CCN6CCCC6C5)cc4)nc3n(Cc3cc(C)sc3C3CCOCC3)c2=O)CCC1.CC1CNCCN1c1ccc(Nc2ncc3cc(Br)c(=O)n(Cc4scnc4-c4ccncc4)c3n2)cc1F.CCN(CC)c1cc2cnc(Nc3ccc(N4CCNC(C)C4)c(F)c3)nc2n(Cc2ncsc2C2CCNC2)c1=O.Cn1ccnc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(Cc2cnsc2-c2nccs2)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]-6-(2-methylcyclopenten-1-yl)-8-[[5-methyl-2-(oxan-4-yl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-bromo-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[(4-pyridin-4-yl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-[[5-(1,3-thiazol-2-yl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[(5-pyrrolidin-3-yl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is TXMPPSHHICHJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N6O2S.C30H38FN9OS.C28H25ClN10OS2.C27H24BrFN8OS/c1-24-5-3-7-32(24)33-20-27-21-38-37(39-29-8-10-30(11-9-29)42-16-15-41-14-4-6-31(41)23-42)40-35(27)43(36(33)44)22-28-19-25(2)46-34(28)26-12-17-45-18-13-26;1-4-38(5-2)26-12-21-15-34-30(36-22-6-7-25(23(31)13-22)39-11-10-33-19(3)16-39)37-28(21)40(29(26)41)17-24-27(42-18-35-24)20-8-9-32-14-20;1-37-8-6-31-25(37)20-12-17-14-33-28(35-19-2-3-22(21(29)13-19)38-9-4-30-5-10-38)36-24(17)39(27(20)40)16-18-15-34-42-23(18)26-32-7-11-41-26;1-16-12-31-8-9-36(16)22-3-2-19(11-21(22)29)34-27-32-13-18-10-20(28)26(38)37(25(18)35-27)14-23-24(33-15-39-23)17-4-6-30-7-5-17/h8-11,19-21,26,31H,3-7,12-18,22-23H2,1-2H3,(H,38,39,40);6-7,12-13,15,18-20,32-33H,4-5,8-11,14,16-17H2,1-3H3,(H,34,36,37);2-3,6-8,11-15,30H,4-5,9-10,16H2,1H3,(H,33,35,36);2-7,10-11,13,15-16,31H,8-9,12,14H2,1H3,(H,32,34,35).

What are the key properties of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2-methylcyclopenten-1-yl)-8-[[5-methyl-2-(oxan-4-yl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-bromo-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[(4-pyridin-4-yl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-[[5-(1,3-thiazol-2-yl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[(5-pyrrolidin-3-yl-1,3-thiazol-4-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]-6-(2-methylcyclopenten-1-yl)-8-[[5-methyl-2-(oxan-4-yl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-bromo-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[(4-pyridin-4-yl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-[[5-(1,3-thiazol-2-yl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[(5-pyrrolidin-3-yl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2453.30 g/mol, XLogP of 20.42, 29 rotatable bonds, 8 hydrogen bond donors, and 43 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]-6-(2-methylcyclopenten-1-yl)-8-[[5-methyl-2-(oxan-4-yl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-bromo-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[(4-pyridin-4-yl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-[[5-(1,3-thiazol-2-yl)-1,2-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[(5-pyrrolidin-3-yl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 161014096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).