2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-(cyclopropylmethyl)-6-(2-methylsulfonylphenyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[3-(1-methylpiperidin-4-yl)sulfonylphenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-[4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[1-(oxan-4-ylsulfonyl)imidazol-2-yl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen

C125H152ClF2N27O12S4 — CID 160851288

About 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-(cyclopropylmethyl)-6-(2-methylsulfonylphenyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[3-(1-methylpiperidin-4-yl)sulfonylphenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-[4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[1-(oxan-4-ylsulfonyl)imidazol-2-yl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen

2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-(cyclopropylmethyl)-6-(2-methylsulfonylphenyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[3-(1-methylpiperidin-4-yl)sulfonylphenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-[4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[1-(oxan-4-ylsulfonyl)imidazol-2-yl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen (PubChem CID 160851288) has the molecular formula C125H152ClF2N27O12S4 and a molecular weight of 2426.48 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-(2-methylsulfonylphenyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[3-(1-methylpiperidin-4-yl)sulfonylphenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-[4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[1-(oxan-4-ylsulfonyl)imidazol-2-yl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen.

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-(2-methylsulfonylphenyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[3-(1-methylpiperidin-4-yl)sulfonylphenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-[4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[1-(oxan-4-ylsulfonyl)imidazol-2-yl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen
• PubChem CID: 160851288
• Molecular Formula: C125H152ClF2N27O12S4
• Molecular Weight: 2426.48 g/mol
• Exact Mass: 2424.07
• IUPAC Name: 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-(cyclopropylmethyl)-6-(2-methylsulfonylphenyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[3-(1-methylpiperidin-4-yl)sulfonylphenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-[4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[1-(oxan-4-ylsulfonyl)imidazol-2-yl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen
• SMILES: C=S(=O)(c1ccc(-c2cc3cnc(Nc4ccc(N5C[C@@H](C)N[C@@H](C)C5)c(F)c4)nc3n(C3CCCC3)c2=O)cc1)C1CC1.CC(C)n1c(=O)c(-c2cccc(S(=O)(=O)C3CCN(C)CC3)c2)cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc21.CCn1c(=O)c(-c2nccn2S(=O)(=O)C2CCOCC2)cc2cnc(Nc3ccc(N4CCNCC4C)c(F)c3)nc21.CS(=O)(=O)c1ccccc1-c1cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc2n(CC2CC2)c1=O.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C34H39FN6O2S.C32H38ClN7O3S.C31H34N6O3S.C28H33FN8O4S.4H2/c1-21-19-40(20-22(2)37-21)31-15-10-25(17-30(31)35)38-34-36-18-24-16-29(33(42)41(32(24)39-34)26-6-4-5-7-26)23-8-11-27(12-9-23)44(3,43)28-13-14-28;1-21(2)40-30-23(20-35-32(37-30)36-24-7-8-29(28(33)19-24)39-15-11-34-12-16-39)18-27(31(40)41)22-5-4-6-26(17-22)44(42,43)25-9-13-38(3)14-10-25;1-41(39,40)28-7-3-2-6-26(28)27-17-22-18-32-31(34-29(22)37(30(27)38)19-21-8-9-21)33-23-10-12-24(13-11-23)36-16-15-35-14-4-5-25(35)20-36;1-3-35-25-19(14-22(27(35)38)26-31-9-11-37(26)42(39,40)21-6-12-41-13-7-21)17-32-28(34-25)33-20-4-5-24(23(29)15-20)36-10-8-30-16-18(36)2;;;;/h8-12,15-18,21-22,26,28,37H,3-7,13-14,19-20H2,1-2H3,(H,36,38,39);4-8,17-21,25,34H,9-16H2,1-3H3,(H,35,36,37);2-3,6-7,10-13,17-18,21,25H,4-5,8-9,14-16,19-20H2,1H3,(H,32,33,34);4-5,9,11,14-15,17-18,21,30H,3,6-8,10,12-13,16H2,1-2H3,(H,32,33,34);4*1H/t21-,22+,44?
• InChIKey: SJHHHQILSIJYBY-YKYGEKFSSA-N
• XLogP: 18.59
• TPSA: 441.31 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 39
• Rotatable Bonds: 28
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2426.48
LogP ≤ 5	18.59
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', '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-(2-methylsulfonylphenyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[3-(1-methylpiperidin-4-yl)sulfonylphenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-[4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[1-(oxan-4-ylsulfonyl)imidazol-2-yl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

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-(2-methylsulfonylphenyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[3-(1-methylpiperidin-4-yl)sulfonylphenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-[4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[1-(oxan-4-ylsulfonyl)imidazol-2-yl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen (CID 160851288) is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-(cyclopropylmethyl)-6-(2-methylsulfonylphenyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[3-(1-methylpiperidin-4-yl)sulfonylphenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-[4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[1-(oxan-4-ylsulfonyl)imidazol-2-yl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen.

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-(2-methylsulfonylphenyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[3-(1-methylpiperidin-4-yl)sulfonylphenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-[4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[1-(oxan-4-ylsulfonyl)imidazol-2-yl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

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-(2-methylsulfonylphenyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[3-(1-methylpiperidin-4-yl)sulfonylphenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-[4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[1-(oxan-4-ylsulfonyl)imidazol-2-yl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen is C=S(=O)(c1ccc(-c2cc3cnc(Nc4ccc(N5C[C@@H](C)N[C@@H](C)C5)c(F)c4)nc3n(C3CCCC3)c2=O)cc1)C1CC1.CC(C)n1c(=O)c(-c2cccc(S(=O)(=O)C3CCN(C)CC3)c2)cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc21.CCn1c(=O)c(-c2nccn2S(=O)(=O)C2CCOCC2)cc2cnc(Nc3ccc(N4CCNCC4C)c(F)c3)nc21.CS(=O)(=O)c1ccccc1-c1cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc2n(CC2CC2)c1=O.[H][H].[H][H].[H][H].[H][H].

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-(2-methylsulfonylphenyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[3-(1-methylpiperidin-4-yl)sulfonylphenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-[4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[1-(oxan-4-ylsulfonyl)imidazol-2-yl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

The InChIKey is SJHHHQILSIJYBY-YKYGEKFSSA-N. The full InChI is InChI=1S/C34H39FN6O2S.C32H38ClN7O3S.C31H34N6O3S.C28H33FN8O4S.4H2/c1-21-19-40(20-22(2)37-21)31-15-10-25(17-30(31)35)38-34-36-18-24-16-29(33(42)41(32(24)39-34)26-6-4-5-7-26)23-8-11-27(12-9-23)44(3,43)28-13-14-28;1-21(2)40-30-23(20-35-32(37-30)36-24-7-8-29(28(33)19-24)39-15-11-34-12-16-39)18-27(31(40)41)22-5-4-6-26(17-22)44(42,43)25-9-13-38(3)14-10-25;1-41(39,40)28-7-3-2-6-26(28)27-17-22-18-32-31(34-29(22)37(30(27)38)19-21-8-9-21)33-23-10-12-24(13-11-23)36-16-15-35-14-4-5-25(35)20-36;1-3-35-25-19(14-22(27(35)38)26-31-9-11-37(26)42(39,40)21-6-12-41-13-7-21)17-32-28(34-25)33-20-4-5-24(23(29)15-20)36-10-8-30-16-18(36)2;;;;/h8-12,15-18,21-22,26,28,37H,3-7,13-14,19-20H2,1-2H3,(H,36,38,39);4-8,17-21,25,34H,9-16H2,1-3H3,(H,35,36,37);2-3,6-7,10-13,17-18,21,25H,4-5,8-9,14-16,19-20H2,1H3,(H,32,33,34);4-5,9,11,14-15,17-18,21,30H,3,6-8,10,12-13,16H2,1-2H3,(H,32,33,34);4*1H/t21-,22+,44?;;;;;;;.

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-(2-methylsulfonylphenyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[3-(1-methylpiperidin-4-yl)sulfonylphenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-[4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[1-(oxan-4-ylsulfonyl)imidazol-2-yl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-(cyclopropylmethyl)-6-(2-methylsulfonylphenyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[3-(1-methylpiperidin-4-yl)sulfonylphenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-[4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[1-(oxan-4-ylsulfonyl)imidazol-2-yl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen has a molecular weight of 2426.48 g/mol, XLogP of 18.59, 28 rotatable bonds, 7 hydrogen bond donors, and 39 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-(2-methylsulfonylphenyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[3-(1-methylpiperidin-4-yl)sulfonylphenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-[4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[1-(oxan-4-ylsulfonyl)imidazol-2-yl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen is sourced from PubChem (CID 160851288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).