2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-ethyl-6-[3-methyl-5-[methylidene-(1-methylpiperidin-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-(4-methyl-2-propan-2-ylsulfinylphenyl)-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-(1-cyclopropylsulfonyl-3,5-dimethylpyrazol-4-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one

C127H148F5N27O9S4 — CID 159698238

About 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-ethyl-6-[3-methyl-5-[methylidene-(1-methylpiperidin-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-(4-methyl-2-propan-2-ylsulfinylphenyl)-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-(1-cyclopropylsulfonyl-3,5-dimethylpyrazol-4-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)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-ethyl-6-[3-methyl-5-[methylidene-(1-methylpiperidin-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-(4-methyl-2-propan-2-ylsulfinylphenyl)-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-(1-cyclopropylsulfonyl-3,5-dimethylpyrazol-4-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 159698238) has the molecular formula C127H148F5N27O9S4 and a molecular weight of 2420.02 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-ethyl-6-[3-methyl-5-[methylidene-(1-methylpiperidin-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-(4-methyl-2-propan-2-ylsulfinylphenyl)-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-(1-cyclopropylsulfonyl-3,5-dimethylpyrazol-4-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)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-ethyl-6-[3-methyl-5-[methylidene-(1-methylpiperidin-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-(4-methyl-2-propan-2-ylsulfinylphenyl)-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-(1-cyclopropylsulfonyl-3,5-dimethylpyrazol-4-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 159698238
• Molecular Formula: C127H148F5N27O9S4
• Molecular Weight: 2420.02 g/mol
• Exact Mass: 2418.08
• IUPAC Name: 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-ethyl-6-[3-methyl-5-[methylidene-(1-methylpiperidin-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-(4-methyl-2-propan-2-ylsulfinylphenyl)-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-(1-cyclopropylsulfonyl-3,5-dimethylpyrazol-4-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
• SMILES: C=S(=O)(c1cnc(-c2cc3cnc(Nc4ccc(N5CCN6CCCC6C5)cc4)nc3n(CC)c2=O)c(C)c1)C1CCN(C)CC1.C=S(C)(=O)c1ccc(-c2cc3cnc(Nc4ccc(N5C[C@@H](C)N[C@@H](C)C5)c(F)c4)nc3n(C(C)C)c2=O)c(F)c1.Cc1ccc(-c2cc3cnc(Nc4ccc(C5CCNC5)cc4)nc3n(C3CCCC3)c2=O)c(S(=O)C(C)C)c1.Cc1nn(S(=O)(=O)C2CC2)c(C)c1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc2n(CC2CC2)c1=O
• InChI: InChI=1S/C35H44N8O2S.C32H37N5O2S.C30H33F3N8O3S.C30H34F2N6O2S/c1-5-43-33-25(20-31(34(43)44)32-24(2)19-30(22-36-32)46(4,45)29-12-15-40(3)16-13-29)21-37-35(39-33)38-26-8-10-27(11-9-26)42-18-17-41-14-6-7-28(41)23-42;1-20(2)40(39)29-16-21(3)8-13-27(29)28-17-24-19-34-32(36-30(24)37(31(28)38)26-6-4-5-7-26)35-25-11-9-22(10-12-25)23-14-15-33-18-23;1-17-26(18(2)41(38-17)45(43,44)22-6-7-22)23-13-20-15-35-29(37-27(20)40(28(23)42)16-19-3-4-19)36-21-5-8-25(24(14-21)30(31,32)33)39-11-9-34-10-12-39;1-17(2)38-28-20(11-24(29(38)39)23-9-8-22(13-25(23)31)41(5,6)40)14-33-30(36-28)35-21-7-10-27(26(32)12-21)37-15-18(3)34-19(4)16-37/h8-11,19-22,28-29H,4-7,12-18,23H2,1-3H3,(H,37,38,39);8-13,16-17,19-20,23,26,33H,4-7,14-15,18H2,1-3H3,(H,34,35,36);5,8,13-15,19,22,34H,3-4,6-7,9-12,16H2,1-2H3,(H,35,36,37);7-14,17-19,34H,5,15-16H2,1-4,6H3,(H,33,35,36)/t;;;18-,19+,41?
• InChIKey: MXHDLWLNCHZZLB-VEYMKVIGSA-N
• XLogP: 19.74
• TPSA: 407.59 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 36
• Rotatable Bonds: 28
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2420.02
LogP ≤ 5	19.74
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	36

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-ethyl-6-[3-methyl-5-[methylidene-(1-methylpiperidin-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-(4-methyl-2-propan-2-ylsulfinylphenyl)-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-(1-cyclopropylsulfonyl-3,5-dimethylpyrazol-4-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)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-ethyl-6-[3-methyl-5-[methylidene-(1-methylpiperidin-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-(4-methyl-2-propan-2-ylsulfinylphenyl)-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-(1-cyclopropylsulfonyl-3,5-dimethylpyrazol-4-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one (CID 159698238) is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-ethyl-6-[3-methyl-5-[methylidene-(1-methylpiperidin-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-(4-methyl-2-propan-2-ylsulfinylphenyl)-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-(1-cyclopropylsulfonyl-3,5-dimethylpyrazol-4-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)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-ethyl-6-[3-methyl-5-[methylidene-(1-methylpiperidin-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-(4-methyl-2-propan-2-ylsulfinylphenyl)-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-(1-cyclopropylsulfonyl-3,5-dimethylpyrazol-4-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)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-ethyl-6-[3-methyl-5-[methylidene-(1-methylpiperidin-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-(4-methyl-2-propan-2-ylsulfinylphenyl)-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-(1-cyclopropylsulfonyl-3,5-dimethylpyrazol-4-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one is C=S(=O)(c1cnc(-c2cc3cnc(Nc4ccc(N5CCN6CCCC6C5)cc4)nc3n(CC)c2=O)c(C)c1)C1CCN(C)CC1.C=S(C)(=O)c1ccc(-c2cc3cnc(Nc4ccc(N5C[C@@H](C)N[C@@H](C)C5)c(F)c4)nc3n(C(C)C)c2=O)c(F)c1.Cc1ccc(-c2cc3cnc(Nc4ccc(C5CCNC5)cc4)nc3n(C3CCCC3)c2=O)c(S(=O)C(C)C)c1.Cc1nn(S(=O)(=O)C2CC2)c(C)c1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc2n(CC2CC2)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]-8-ethyl-6-[3-methyl-5-[methylidene-(1-methylpiperidin-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-(4-methyl-2-propan-2-ylsulfinylphenyl)-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-(1-cyclopropylsulfonyl-3,5-dimethylpyrazol-4-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?

The InChIKey is MXHDLWLNCHZZLB-VEYMKVIGSA-N. The full InChI is InChI=1S/C35H44N8O2S.C32H37N5O2S.C30H33F3N8O3S.C30H34F2N6O2S/c1-5-43-33-25(20-31(34(43)44)32-24(2)19-30(22-36-32)46(4,45)29-12-15-40(3)16-13-29)21-37-35(39-33)38-26-8-10-27(11-9-26)42-18-17-41-14-6-7-28(41)23-42;1-20(2)40(39)29-16-21(3)8-13-27(29)28-17-24-19-34-32(36-30(24)37(31(28)38)26-6-4-5-7-26)35-25-11-9-22(10-12-25)23-14-15-33-18-23;1-17-26(18(2)41(38-17)45(43,44)22-6-7-22)23-13-20-15-35-29(37-27(20)40(28(23)42)16-19-3-4-19)36-21-5-8-25(24(14-21)30(31,32)33)39-11-9-34-10-12-39;1-17(2)38-28-20(11-24(29(38)39)23-9-8-22(13-25(23)31)41(5,6)40)14-33-30(36-28)35-21-7-10-27(26(32)12-21)37-15-18(3)34-19(4)16-37/h8-11,19-22,28-29H,4-7,12-18,23H2,1-3H3,(H,37,38,39);8-13,16-17,19-20,23,26,33H,4-7,14-15,18H2,1-3H3,(H,34,35,36);5,8,13-15,19,22,34H,3-4,6-7,9-12,16H2,1-2H3,(H,35,36,37);7-14,17-19,34H,5,15-16H2,1-4,6H3,(H,33,35,36)/t;;;18-,19+,41?.

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-ethyl-6-[3-methyl-5-[methylidene-(1-methylpiperidin-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-(4-methyl-2-propan-2-ylsulfinylphenyl)-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-(1-cyclopropylsulfonyl-3,5-dimethylpyrazol-4-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)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-ethyl-6-[3-methyl-5-[methylidene-(1-methylpiperidin-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-(4-methyl-2-propan-2-ylsulfinylphenyl)-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-(1-cyclopropylsulfonyl-3,5-dimethylpyrazol-4-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2420.02 g/mol, XLogP of 19.74, 28 rotatable bonds, 7 hydrogen bond donors, and 36 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-ethyl-6-[3-methyl-5-[methylidene-(1-methylpiperidin-4-yl)-oxo-λ6-sulfanyl]-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-(4-methyl-2-propan-2-ylsulfinylphenyl)-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-(1-cyclopropylsulfonyl-3,5-dimethylpyrazol-4-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 159698238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).