2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[2-(2-methoxyethylsulfonyl)phenyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[4-[2-(dimethylamino)ethylsulfonyl]phenyl]-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(methylidene-oxo-phenyl-λ6-sulfanyl)-2-pyridinyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(1-methyl-4-pyridin-4-ylsulfonylimidazol-2-yl)-2-(4-pyrrolidin-3-ylanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one

C129H125F7N30O12S6 — CID 159255765

About 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[2-(2-methoxyethylsulfonyl)phenyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[4-[2-(dimethylamino)ethylsulfonyl]phenyl]-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(methylidene-oxo-phenyl-λ6-sulfanyl)-2-pyridinyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(1-methyl-4-pyridin-4-ylsulfonylimidazol-2-yl)-2-(4-pyrrolidin-3-ylanilino)-8-(1,3-thiazol-2-ylmethyl)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-(2-methoxyethylsulfonyl)phenyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[4-[2-(dimethylamino)ethylsulfonyl]phenyl]-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(methylidene-oxo-phenyl-λ6-sulfanyl)-2-pyridinyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(1-methyl-4-pyridin-4-ylsulfonylimidazol-2-yl)-2-(4-pyrrolidin-3-ylanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 159255765) has the molecular formula C129H125F7N30O12S6 and a molecular weight of 2613.00 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-(2-methoxyethylsulfonyl)phenyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[4-[2-(dimethylamino)ethylsulfonyl]phenyl]-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(methylidene-oxo-phenyl-λ6-sulfanyl)-2-pyridinyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(1-methyl-4-pyridin-4-ylsulfonylimidazol-2-yl)-2-(4-pyrrolidin-3-ylanilino)-8-(1,3-thiazol-2-ylmethyl)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-(2-methoxyethylsulfonyl)phenyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[4-[2-(dimethylamino)ethylsulfonyl]phenyl]-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(methylidene-oxo-phenyl-λ6-sulfanyl)-2-pyridinyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(1-methyl-4-pyridin-4-ylsulfonylimidazol-2-yl)-2-(4-pyrrolidin-3-ylanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 159255765
• Molecular Formula: C129H125F7N30O12S6
• Molecular Weight: 2613.00 g/mol
• Exact Mass: 2610.83
• IUPAC Name: 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[2-(2-methoxyethylsulfonyl)phenyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[4-[2-(dimethylamino)ethylsulfonyl]phenyl]-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(methylidene-oxo-phenyl-λ6-sulfanyl)-2-pyridinyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(1-methyl-4-pyridin-4-ylsulfonylimidazol-2-yl)-2-(4-pyrrolidin-3-ylanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=S(=O)(c1ccccc1)c1ccc(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(C(F)(F)F)c4)nc3n(-c3nccs3)c2=O)nc1.COCCS(=O)(=O)c1ccccc1-c1cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc2n(-c2ccccc2)c1=O.C[C@@H]1CN(c2ccc(Nc3ncc4cc(-c5ccc(S(=O)(=O)CCN(C)C)cc5)c(=O)n(CC(F)(F)F)c4n3)cc2F)C[C@H](C)N1.Cn1cc(S(=O)(=O)c2ccncc2)nc1-c1cc2cnc(Nc3ccc(C4CCNC4)cc3)nc2n(Cc2nccs2)c1=O
• InChI: InChI=1S/C35H36N6O4S.C33H27F3N8O2S2.C31H35F4N7O3S.C30H27N9O3S2/c1-45-20-21-46(43,44)32-12-6-5-11-30(32)31-22-25-23-36-35(38-33(25)41(34(31)42)28-8-3-2-4-9-28)37-26-13-15-27(16-14-26)40-19-18-39-17-7-10-29(39)24-40;1-48(46,23-5-3-2-4-6-23)24-8-9-27(39-20-24)25-17-21-19-40-31(42-29(21)44(30(25)45)32-38-13-16-47-32)41-22-7-10-28(26(18-22)33(34,35)36)43-14-11-37-12-15-43;1-19-16-41(17-20(2)37-19)27-10-7-23(14-26(27)32)38-30-36-15-22-13-25(29(43)42(28(22)39-30)18-31(33,34)35)21-5-8-24(9-6-21)46(44,45)12-11-40(3)4;1-38-18-26(44(41,42)23-7-10-31-11-8-23)36-28(38)24-14-21-16-34-30(35-22-4-2-19(3-5-22)20-6-9-32-15-20)37-27(21)39(29(24)40)17-25-33-12-13-43-25/h2-6,8-9,11-16,22-23,29H,7,10,17-21,24H2,1H3,(H,36,37,38);2-10,13,16-20,37H,1,11-12,14-15H2,(H,40,41,42);5-10,13-15,19-20,37H,11-12,16-18H2,1-4H3,(H,36,38,39);2-5,7-8,10-14,16,18,20,32H,6,9,15,17H2,1H3,(H,34,35,37)/t;;19-,20+
• InChIKey: KVWKMHIRPXAIHG-RSTUMXBSSA-N
• XLogP: 18.67
• TPSA: 489.63 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 44
• Rotatable Bonds: 33
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2613.00
LogP ≤ 5	18.67
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	44

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]-6-[2-(2-methoxyethylsulfonyl)phenyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[4-[2-(dimethylamino)ethylsulfonyl]phenyl]-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(methylidene-oxo-phenyl-λ6-sulfanyl)-2-pyridinyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(1-methyl-4-pyridin-4-ylsulfonylimidazol-2-yl)-2-(4-pyrrolidin-3-ylanilino)-8-(1,3-thiazol-2-ylmethyl)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-(2-methoxyethylsulfonyl)phenyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[4-[2-(dimethylamino)ethylsulfonyl]phenyl]-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(methylidene-oxo-phenyl-λ6-sulfanyl)-2-pyridinyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(1-methyl-4-pyridin-4-ylsulfonylimidazol-2-yl)-2-(4-pyrrolidin-3-ylanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one (CID 159255765) is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[2-(2-methoxyethylsulfonyl)phenyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[4-[2-(dimethylamino)ethylsulfonyl]phenyl]-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(methylidene-oxo-phenyl-λ6-sulfanyl)-2-pyridinyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(1-methyl-4-pyridin-4-ylsulfonylimidazol-2-yl)-2-(4-pyrrolidin-3-ylanilino)-8-(1,3-thiazol-2-ylmethyl)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-(2-methoxyethylsulfonyl)phenyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[4-[2-(dimethylamino)ethylsulfonyl]phenyl]-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(methylidene-oxo-phenyl-λ6-sulfanyl)-2-pyridinyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(1-methyl-4-pyridin-4-ylsulfonylimidazol-2-yl)-2-(4-pyrrolidin-3-ylanilino)-8-(1,3-thiazol-2-ylmethyl)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-(2-methoxyethylsulfonyl)phenyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[4-[2-(dimethylamino)ethylsulfonyl]phenyl]-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(methylidene-oxo-phenyl-λ6-sulfanyl)-2-pyridinyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(1-methyl-4-pyridin-4-ylsulfonylimidazol-2-yl)-2-(4-pyrrolidin-3-ylanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one is C=S(=O)(c1ccccc1)c1ccc(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(C(F)(F)F)c4)nc3n(-c3nccs3)c2=O)nc1.COCCS(=O)(=O)c1ccccc1-c1cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc2n(-c2ccccc2)c1=O.C[C@@H]1CN(c2ccc(Nc3ncc4cc(-c5ccc(S(=O)(=O)CCN(C)C)cc5)c(=O)n(CC(F)(F)F)c4n3)cc2F)C[C@H](C)N1.Cn1cc(S(=O)(=O)c2ccncc2)nc1-c1cc2cnc(Nc3ccc(C4CCNC4)cc3)nc2n(Cc2nccs2)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-(2-methoxyethylsulfonyl)phenyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[4-[2-(dimethylamino)ethylsulfonyl]phenyl]-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(methylidene-oxo-phenyl-λ6-sulfanyl)-2-pyridinyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(1-methyl-4-pyridin-4-ylsulfonylimidazol-2-yl)-2-(4-pyrrolidin-3-ylanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is KVWKMHIRPXAIHG-RSTUMXBSSA-N. The full InChI is InChI=1S/C35H36N6O4S.C33H27F3N8O2S2.C31H35F4N7O3S.C30H27N9O3S2/c1-45-20-21-46(43,44)32-12-6-5-11-30(32)31-22-25-23-36-35(38-33(25)41(34(31)42)28-8-3-2-4-9-28)37-26-13-15-27(16-14-26)40-19-18-39-17-7-10-29(39)24-40;1-48(46,23-5-3-2-4-6-23)24-8-9-27(39-20-24)25-17-21-19-40-31(42-29(21)44(30(25)45)32-38-13-16-47-32)41-22-7-10-28(26(18-22)33(34,35)36)43-14-11-37-12-15-43;1-19-16-41(17-20(2)37-19)27-10-7-23(14-26(27)32)38-30-36-15-22-13-25(29(43)42(28(22)39-30)18-31(33,34)35)21-5-8-24(9-6-21)46(44,45)12-11-40(3)4;1-38-18-26(44(41,42)23-7-10-31-11-8-23)36-28(38)24-14-21-16-34-30(35-22-4-2-19(3-5-22)20-6-9-32-15-20)37-27(21)39(29(24)40)17-25-33-12-13-43-25/h2-6,8-9,11-16,22-23,29H,7,10,17-21,24H2,1H3,(H,36,37,38);2-10,13,16-20,37H,1,11-12,14-15H2,(H,40,41,42);5-10,13-15,19-20,37H,11-12,16-18H2,1-4H3,(H,36,38,39);2-5,7-8,10-14,16,18,20,32H,6,9,15,17H2,1H3,(H,34,35,37)/t;;19-,20+;.

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-(2-methoxyethylsulfonyl)phenyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[4-[2-(dimethylamino)ethylsulfonyl]phenyl]-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(methylidene-oxo-phenyl-λ6-sulfanyl)-2-pyridinyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(1-methyl-4-pyridin-4-ylsulfonylimidazol-2-yl)-2-(4-pyrrolidin-3-ylanilino)-8-(1,3-thiazol-2-ylmethyl)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-(2-methoxyethylsulfonyl)phenyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[4-[2-(dimethylamino)ethylsulfonyl]phenyl]-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(methylidene-oxo-phenyl-λ6-sulfanyl)-2-pyridinyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(1-methyl-4-pyridin-4-ylsulfonylimidazol-2-yl)-2-(4-pyrrolidin-3-ylanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2613.00 g/mol, XLogP of 18.67, 33 rotatable bonds, 7 hydrogen bond donors, and 44 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-(2-methoxyethylsulfonyl)phenyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[4-[2-(dimethylamino)ethylsulfonyl]phenyl]-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(methylidene-oxo-phenyl-λ6-sulfanyl)-2-pyridinyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(1-methyl-4-pyridin-4-ylsulfonylimidazol-2-yl)-2-(4-pyrrolidin-3-ylanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 159255765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).