2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[(2-fluoro-6-methylsulfinylphenyl)methyl]-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(N-methylanilino)-8-[[4-(1,3-thiazol-2-ylsulfonyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(1-phenylethenyl)-8-[[5-(2,2,2-trifluoroethylsulfinyl)-1,3-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one

C98H92ClF5N22O8S6 — CID 161391594

About 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[(2-fluoro-6-methylsulfinylphenyl)methyl]-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(N-methylanilino)-8-[[4-(1,3-thiazol-2-ylsulfonyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(1-phenylethenyl)-8-[[5-(2,2,2-trifluoroethylsulfinyl)-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]-8-[(2-fluoro-6-methylsulfinylphenyl)methyl]-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(N-methylanilino)-8-[[4-(1,3-thiazol-2-ylsulfonyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(1-phenylethenyl)-8-[[5-(2,2,2-trifluoroethylsulfinyl)-1,3-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 161391594) has the molecular formula C98H92ClF5N22O8S6 and a molecular weight of 2028.80 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-[(2-fluoro-6-methylsulfinylphenyl)methyl]-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(N-methylanilino)-8-[[4-(1,3-thiazol-2-ylsulfonyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(1-phenylethenyl)-8-[[5-(2,2,2-trifluoroethylsulfinyl)-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]-8-[(2-fluoro-6-methylsulfinylphenyl)methyl]-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(N-methylanilino)-8-[[4-(1,3-thiazol-2-ylsulfonyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(1-phenylethenyl)-8-[[5-(2,2,2-trifluoroethylsulfinyl)-1,3-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 161391594
• Molecular Formula: C98H92ClF5N22O8S6
• Molecular Weight: 2028.80 g/mol
• Exact Mass: 2026.54
• IUPAC Name: 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[(2-fluoro-6-methylsulfinylphenyl)methyl]-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(N-methylanilino)-8-[[4-(1,3-thiazol-2-ylsulfonyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(1-phenylethenyl)-8-[[5-(2,2,2-trifluoroethylsulfinyl)-1,3-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=C(c1ccccc1)c1cc2cnc(Nc3ccc(N4CCNCC4C)c(F)c3)nc2n(Cc2ncsc2S(=O)CC(F)(F)F)c1=O.CN(c1ccccc1)c1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(Cc2scnc2S(=O)(=O)c2nccs2)c1=O.Cc1ccccc1Oc1cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc2n(Cc2c(F)cccc2S(C)=O)c1=O
• InChI: InChI=1S/C35H35FN6O3S.C32H29F4N7O2S2.C31H28ClN9O3S3/c1-23-7-3-4-10-30(23)45-31-19-24-20-37-35(38-25-12-14-26(15-13-25)41-18-17-40-16-6-8-27(40)21-41)39-33(24)42(34(31)43)22-28-29(36)9-5-11-32(28)46(2)44;1-19-14-37-10-11-42(19)27-9-8-23(13-25(27)33)40-31-38-15-22-12-24(20(2)21-6-4-3-5-7-21)29(44)43(28(22)41-31)16-26-30(46-18-39-26)47(45)17-32(34,35)36;1-39(22-5-3-2-4-6-22)25-15-20-17-35-30(37-21-7-8-24(23(32)16-21)40-12-9-33-10-13-40)38-27(20)41(29(25)42)18-26-28(36-19-46-26)47(43,44)31-34-11-14-45-31/h3-5,7,9-15,19-20,27H,6,8,16-18,21-22H2,1-2H3,(H,37,38,39);3-9,12-13,15,18-19,37H,2,10-11,14,16-17H2,1H3,(H,38,40,41);2-8,11,14-17,19,33H,9-10,12-13,18H2,1H3,(H,35,37,38)
• InChIKey: VTBFDWSFWUMGBF-UHFFFAOYSA-N
• XLogP: 16.71
• TPSA: 335.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 33
• Rotatable Bonds: 26
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2028.80
LogP ≤ 5	16.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	33

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-[(2-fluoro-6-methylsulfinylphenyl)methyl]-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(N-methylanilino)-8-[[4-(1,3-thiazol-2-ylsulfonyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(1-phenylethenyl)-8-[[5-(2,2,2-trifluoroethylsulfinyl)-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]-8-[(2-fluoro-6-methylsulfinylphenyl)methyl]-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(N-methylanilino)-8-[[4-(1,3-thiazol-2-ylsulfonyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(1-phenylethenyl)-8-[[5-(2,2,2-trifluoroethylsulfinyl)-1,3-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 161391594) is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[(2-fluoro-6-methylsulfinylphenyl)methyl]-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(N-methylanilino)-8-[[4-(1,3-thiazol-2-ylsulfonyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(1-phenylethenyl)-8-[[5-(2,2,2-trifluoroethylsulfinyl)-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]-8-[(2-fluoro-6-methylsulfinylphenyl)methyl]-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(N-methylanilino)-8-[[4-(1,3-thiazol-2-ylsulfonyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(1-phenylethenyl)-8-[[5-(2,2,2-trifluoroethylsulfinyl)-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]-8-[(2-fluoro-6-methylsulfinylphenyl)methyl]-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(N-methylanilino)-8-[[4-(1,3-thiazol-2-ylsulfonyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(1-phenylethenyl)-8-[[5-(2,2,2-trifluoroethylsulfinyl)-1,3-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one is C=C(c1ccccc1)c1cc2cnc(Nc3ccc(N4CCNCC4C)c(F)c3)nc2n(Cc2ncsc2S(=O)CC(F)(F)F)c1=O.CN(c1ccccc1)c1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(Cc2scnc2S(=O)(=O)c2nccs2)c1=O.Cc1ccccc1Oc1cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc2n(Cc2c(F)cccc2S(C)=O)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-[(2-fluoro-6-methylsulfinylphenyl)methyl]-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(N-methylanilino)-8-[[4-(1,3-thiazol-2-ylsulfonyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(1-phenylethenyl)-8-[[5-(2,2,2-trifluoroethylsulfinyl)-1,3-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is VTBFDWSFWUMGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN6O3S.C32H29F4N7O2S2.C31H28ClN9O3S3/c1-23-7-3-4-10-30(23)45-31-19-24-20-37-35(38-25-12-14-26(15-13-25)41-18-17-40-16-6-8-27(40)21-41)39-33(24)42(34(31)43)22-28-29(36)9-5-11-32(28)46(2)44;1-19-14-37-10-11-42(19)27-9-8-23(13-25(27)33)40-31-38-15-22-12-24(20(2)21-6-4-3-5-7-21)29(44)43(28(22)41-31)16-26-30(46-18-39-26)47(45)17-32(34,35)36;1-39(22-5-3-2-4-6-22)25-15-20-17-35-30(37-21-7-8-24(23(32)16-21)40-12-9-33-10-13-40)38-27(20)41(29(25)42)18-26-28(36-19-46-26)47(43,44)31-34-11-14-45-31/h3-5,7,9-15,19-20,27H,6,8,16-18,21-22H2,1-2H3,(H,37,38,39);3-9,12-13,15,18-19,37H,2,10-11,14,16-17H2,1H3,(H,38,40,41);2-8,11,14-17,19,33H,9-10,12-13,18H2,1H3,(H,35,37,38).

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-[(2-fluoro-6-methylsulfinylphenyl)methyl]-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(N-methylanilino)-8-[[4-(1,3-thiazol-2-ylsulfonyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(1-phenylethenyl)-8-[[5-(2,2,2-trifluoroethylsulfinyl)-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]-8-[(2-fluoro-6-methylsulfinylphenyl)methyl]-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(N-methylanilino)-8-[[4-(1,3-thiazol-2-ylsulfonyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(1-phenylethenyl)-8-[[5-(2,2,2-trifluoroethylsulfinyl)-1,3-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2028.80 g/mol, XLogP of 16.71, 26 rotatable bonds, 5 hydrogen bond donors, and 33 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-[(2-fluoro-6-methylsulfinylphenyl)methyl]-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(N-methylanilino)-8-[[4-(1,3-thiazol-2-ylsulfonyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(1-phenylethenyl)-8-[[5-(2,2,2-trifluoroethylsulfinyl)-1,3-thiazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 161391594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).