2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-cyclopentyl-6-[2-(3-methylimidazol-4-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(cyclopropylmethyl)-6-[5-(1-methylpyrrol-3-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(2R,6S)-2,6-dimethylpiperidin-4-yl]-3-fluoroanilino]-6-[1-methyl-4-(2-methyltriazol-4-yl)imidazol-2-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[4-(1-methylimidazol-2-yl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one

C126H135ClF2N36O5 — CID 159672953

About 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-cyclopentyl-6-[2-(3-methylimidazol-4-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(cyclopropylmethyl)-6-[5-(1-methylpyrrol-3-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(2R,6S)-2,6-dimethylpiperidin-4-yl]-3-fluoroanilino]-6-[1-methyl-4-(2-methyltriazol-4-yl)imidazol-2-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[4-(1-methylimidazol-2-yl)phenyl]-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-cyclopentyl-6-[2-(3-methylimidazol-4-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(cyclopropylmethyl)-6-[5-(1-methylpyrrol-3-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(2R,6S)-2,6-dimethylpiperidin-4-yl]-3-fluoroanilino]-6-[1-methyl-4-(2-methyltriazol-4-yl)imidazol-2-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[4-(1-methylimidazol-2-yl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 159672953) has the molecular formula C126H135ClF2N36O5 and a molecular weight of 2307.16 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-cyclopentyl-6-[2-(3-methylimidazol-4-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(cyclopropylmethyl)-6-[5-(1-methylpyrrol-3-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(2R,6S)-2,6-dimethylpiperidin-4-yl]-3-fluoroanilino]-6-[1-methyl-4-(2-methyltriazol-4-yl)imidazol-2-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[4-(1-methylimidazol-2-yl)phenyl]-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-cyclopentyl-6-[2-(3-methylimidazol-4-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(cyclopropylmethyl)-6-[5-(1-methylpyrrol-3-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(2R,6S)-2,6-dimethylpiperidin-4-yl]-3-fluoroanilino]-6-[1-methyl-4-(2-methyltriazol-4-yl)imidazol-2-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[4-(1-methylimidazol-2-yl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 159672953
• Molecular Formula: C126H135ClF2N36O5
• Molecular Weight: 2307.16 g/mol
• Exact Mass: 2305.11
• IUPAC Name: 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-cyclopentyl-6-[2-(3-methylimidazol-4-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(cyclopropylmethyl)-6-[5-(1-methylpyrrol-3-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(2R,6S)-2,6-dimethylpiperidin-4-yl]-3-fluoroanilino]-6-[1-methyl-4-(2-methyltriazol-4-yl)imidazol-2-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[4-(1-methylimidazol-2-yl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
• SMILES: CC1CNCCN1c1ccc(Nc2ncc3cc(-c4ccc(-c5nccn5C)cc4)c(=O)n(C(C)C)c3n2)cc1F.C[C@@H]1CC(c2ccc(Nc3ncc4cc(-c5nc(-c6cnn(C)n6)cn5C)c(=O)n(C5CCOC5)c4n3)cc2F)C[C@H](C)N1.Cn1ccc(-c2ccc(-c3cc4cnc(Nc5ccc(N6CCNCC6)c(Cl)c5)nc4n(CC4CC4)c3=O)nc2)c1.Cn1cncc1-c1ncc(-c2cc3cnc(Nc4ccc(N5CCN6CCCC6C5)cc4)nc3n(C3CCCC3)c2=O)cn1
• InChI: InChI=1S/C33H36N10O.C31H31ClN8O.C31H35FN10O2.C31H33FN8O/c1-40-21-34-19-29(40)30-35-17-23(18-36-30)28-15-22-16-37-33(39-31(22)43(32(28)44)26-5-2-3-6-26)38-24-8-10-25(11-9-24)42-14-13-41-12-4-7-27(41)20-42;1-38-11-8-22(19-38)21-4-6-27(34-16-21)25-14-23-17-35-31(37-29(23)40(30(25)41)18-20-2-3-20)36-24-5-7-28(26(32)15-24)39-12-9-33-10-13-39;1-17-9-19(10-18(2)35-17)23-6-5-21(12-25(23)32)36-31-33-13-20-11-24(30(43)42(28(20)38-31)22-7-8-44-16-22)29-37-27(15-40(29)3)26-14-34-41(4)39-26;1-19(2)40-29-23(15-25(30(40)41)21-5-7-22(8-6-21)28-34-12-13-38(28)4)18-35-31(37-29)36-24-9-10-27(26(32)16-24)39-14-11-33-17-20(39)3/h8-11,15-19,21,26-27H,2-7,12-14,20H2,1H3,(H,37,38,39);4-8,11,14-17,19-20,33H,2-3,9-10,12-13,18H2,1H3,(H,35,36,37);5-6,11-15,17-19,22,35H,7-10,16H2,1-4H3,(H,33,36,38);5-10,12-13,15-16,18-20,33H,11,14,17H2,1-4H3,(H,35,36,37)/t;;17-,18+,19?,22?
• InChIKey: MUFOJQJNHPSWQM-JXXWCSHHSA-N
• XLogP: 19.06
• TPSA: 425.29 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 41
• Rotatable Bonds: 25
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2307.16
LogP ≤ 5	19.06
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	41

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-cyclopentyl-6-[2-(3-methylimidazol-4-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(cyclopropylmethyl)-6-[5-(1-methylpyrrol-3-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(2R,6S)-2,6-dimethylpiperidin-4-yl]-3-fluoroanilino]-6-[1-methyl-4-(2-methyltriazol-4-yl)imidazol-2-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[4-(1-methylimidazol-2-yl)phenyl]-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-cyclopentyl-6-[2-(3-methylimidazol-4-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(cyclopropylmethyl)-6-[5-(1-methylpyrrol-3-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(2R,6S)-2,6-dimethylpiperidin-4-yl]-3-fluoroanilino]-6-[1-methyl-4-(2-methyltriazol-4-yl)imidazol-2-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[4-(1-methylimidazol-2-yl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one (CID 159672953) is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-cyclopentyl-6-[2-(3-methylimidazol-4-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(cyclopropylmethyl)-6-[5-(1-methylpyrrol-3-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(2R,6S)-2,6-dimethylpiperidin-4-yl]-3-fluoroanilino]-6-[1-methyl-4-(2-methyltriazol-4-yl)imidazol-2-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[4-(1-methylimidazol-2-yl)phenyl]-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-cyclopentyl-6-[2-(3-methylimidazol-4-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(cyclopropylmethyl)-6-[5-(1-methylpyrrol-3-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(2R,6S)-2,6-dimethylpiperidin-4-yl]-3-fluoroanilino]-6-[1-methyl-4-(2-methyltriazol-4-yl)imidazol-2-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[4-(1-methylimidazol-2-yl)phenyl]-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-cyclopentyl-6-[2-(3-methylimidazol-4-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(cyclopropylmethyl)-6-[5-(1-methylpyrrol-3-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(2R,6S)-2,6-dimethylpiperidin-4-yl]-3-fluoroanilino]-6-[1-methyl-4-(2-methyltriazol-4-yl)imidazol-2-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[4-(1-methylimidazol-2-yl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one is CC1CNCCN1c1ccc(Nc2ncc3cc(-c4ccc(-c5nccn5C)cc4)c(=O)n(C(C)C)c3n2)cc1F.C[C@@H]1CC(c2ccc(Nc3ncc4cc(-c5nc(-c6cnn(C)n6)cn5C)c(=O)n(C5CCOC5)c4n3)cc2F)C[C@H](C)N1.Cn1ccc(-c2ccc(-c3cc4cnc(Nc5ccc(N6CCNCC6)c(Cl)c5)nc4n(CC4CC4)c3=O)nc2)c1.Cn1cncc1-c1ncc(-c2cc3cnc(Nc4ccc(N5CCN6CCCC6C5)cc4)nc3n(C3CCCC3)c2=O)cn1.

What is the InChIKey of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-cyclopentyl-6-[2-(3-methylimidazol-4-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(cyclopropylmethyl)-6-[5-(1-methylpyrrol-3-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(2R,6S)-2,6-dimethylpiperidin-4-yl]-3-fluoroanilino]-6-[1-methyl-4-(2-methyltriazol-4-yl)imidazol-2-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[4-(1-methylimidazol-2-yl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?

The InChIKey is MUFOJQJNHPSWQM-JXXWCSHHSA-N. The full InChI is InChI=1S/C33H36N10O.C31H31ClN8O.C31H35FN10O2.C31H33FN8O/c1-40-21-34-19-29(40)30-35-17-23(18-36-30)28-15-22-16-37-33(39-31(22)43(32(28)44)26-5-2-3-6-26)38-24-8-10-25(11-9-24)42-14-13-41-12-4-7-27(41)20-42;1-38-11-8-22(19-38)21-4-6-27(34-16-21)25-14-23-17-35-31(37-29(23)40(30(25)41)18-20-2-3-20)36-24-5-7-28(26(32)15-24)39-12-9-33-10-13-39;1-17-9-19(10-18(2)35-17)23-6-5-21(12-25(23)32)36-31-33-13-20-11-24(30(43)42(28(20)38-31)22-7-8-44-16-22)29-37-27(15-40(29)3)26-14-34-41(4)39-26;1-19(2)40-29-23(15-25(30(40)41)21-5-7-22(8-6-21)28-34-12-13-38(28)4)18-35-31(37-29)36-24-9-10-27(26(32)16-24)39-14-11-33-17-20(39)3/h8-11,15-19,21,26-27H,2-7,12-14,20H2,1H3,(H,37,38,39);4-8,11,14-17,19-20,33H,2-3,9-10,12-13,18H2,1H3,(H,35,36,37);5-6,11-15,17-19,22,35H,7-10,16H2,1-4H3,(H,33,36,38);5-10,12-13,15-16,18-20,33H,11,14,17H2,1-4H3,(H,35,36,37)/t;;17-,18+,19?,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-cyclopentyl-6-[2-(3-methylimidazol-4-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(cyclopropylmethyl)-6-[5-(1-methylpyrrol-3-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(2R,6S)-2,6-dimethylpiperidin-4-yl]-3-fluoroanilino]-6-[1-methyl-4-(2-methyltriazol-4-yl)imidazol-2-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[4-(1-methylimidazol-2-yl)phenyl]-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-cyclopentyl-6-[2-(3-methylimidazol-4-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(cyclopropylmethyl)-6-[5-(1-methylpyrrol-3-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(2R,6S)-2,6-dimethylpiperidin-4-yl]-3-fluoroanilino]-6-[1-methyl-4-(2-methyltriazol-4-yl)imidazol-2-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[4-(1-methylimidazol-2-yl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2307.16 g/mol, XLogP of 19.06, 25 rotatable bonds, 7 hydrogen bond donors, and 41 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-cyclopentyl-6-[2-(3-methylimidazol-4-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(cyclopropylmethyl)-6-[5-(1-methylpyrrol-3-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(2R,6S)-2,6-dimethylpiperidin-4-yl]-3-fluoroanilino]-6-[1-methyl-4-(2-methyltriazol-4-yl)imidazol-2-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[4-(1-methylimidazol-2-yl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 159672953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).