2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[3-methyl-5-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]-2-pyridinyl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[3-(benzenesulfonyl)-2-methylphenyl]-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-methyl-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen

C108H123ClF4N22O10S3 — CID 159288997

About 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[3-methyl-5-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]-2-pyridinyl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[3-(benzenesulfonyl)-2-methylphenyl]-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-methyl-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)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]-6-[3-methyl-5-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]-2-pyridinyl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[3-(benzenesulfonyl)-2-methylphenyl]-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-methyl-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen (PubChem CID 159288997) has the molecular formula C108H123ClF4N22O10S3 and a molecular weight of 2096.96 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-[3-methyl-5-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]-2-pyridinyl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[3-(benzenesulfonyl)-2-methylphenyl]-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-methyl-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)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]-6-[3-methyl-5-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]-2-pyridinyl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[3-(benzenesulfonyl)-2-methylphenyl]-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-methyl-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen
• PubChem CID: 159288997
• Molecular Formula: C108H123ClF4N22O10S3
• Molecular Weight: 2096.96 g/mol
• Exact Mass: 2094.86
• IUPAC Name: 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[3-methyl-5-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]-2-pyridinyl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[3-(benzenesulfonyl)-2-methylphenyl]-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-methyl-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen
• SMILES: C=S(=O)(CC(F)(F)F)c1cnc(-c2cc3cnc(Nc4ccc(N5CCN6CCCC6C5)cc4)nc3n(CCN3CCOCC3)c2=O)c(C)c1.C=S(=O)(c1ccncc1)c1ccc(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(Cl)c4)nc3n(CC(=O)N3CCCC3)c2=O)c(C)c1.Cc1c(-c2cc3cnc(Nc4ccc(N5CCNCC5C)c(F)c4)nc3n(CC3CCOCC3)c2=O)cccc1S(=O)(=O)c1ccccc1.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C37H39FN6O4S.C36H37ClN8O3S.C35H41F3N8O3S.3H2/c1-24-21-39-15-16-43(24)33-12-11-28(20-32(33)38)41-37-40-22-27-19-31(36(45)44(35(27)42-37)23-26-13-17-48-18-14-26)30-9-6-10-34(25(30)2)49(46,47)29-7-4-3-5-8-29;1-24-19-28(49(2,48)27-9-11-38-12-10-27)6-7-29(24)30-20-25-22-40-36(41-26-5-8-32(31(37)21-26)43-17-13-39-14-18-43)42-34(25)45(35(30)47)23-33(46)44-15-3-4-16-44;1-24-18-29(50(2,48)23-35(36,37)38)21-39-31(24)30-19-25-20-40-34(42-32(25)46(33(30)47)13-10-43-14-16-49-17-15-43)41-26-5-7-27(8-6-26)45-12-11-44-9-3-4-28(44)22-45;;;/h3-12,19-20,22,24,26,39H,13-18,21,23H2,1-2H3,(H,40,41,42);5-12,19-22,39H,2-4,13-18,23H2,1H3,(H,40,41,42);5-8,18-21,28H,2-4,9-17,22-23H2,1H3,(H,40,41,42);3*1H
• InChIKey: KZWHRPHSEMHRDH-UHFFFAOYSA-N
• XLogP: 15.33
• TPSA: 352.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 25
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2096.96
LogP ≤ 5	15.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

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-[3-methyl-5-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]-2-pyridinyl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[3-(benzenesulfonyl)-2-methylphenyl]-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-methyl-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)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]-6-[3-methyl-5-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]-2-pyridinyl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[3-(benzenesulfonyl)-2-methylphenyl]-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-methyl-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen (CID 159288997) is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[3-methyl-5-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]-2-pyridinyl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[3-(benzenesulfonyl)-2-methylphenyl]-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-methyl-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)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]-6-[3-methyl-5-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]-2-pyridinyl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[3-(benzenesulfonyl)-2-methylphenyl]-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-methyl-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)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]-6-[3-methyl-5-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]-2-pyridinyl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[3-(benzenesulfonyl)-2-methylphenyl]-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-methyl-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen is C=S(=O)(CC(F)(F)F)c1cnc(-c2cc3cnc(Nc4ccc(N5CCN6CCCC6C5)cc4)nc3n(CCN3CCOCC3)c2=O)c(C)c1.C=S(=O)(c1ccncc1)c1ccc(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(Cl)c4)nc3n(CC(=O)N3CCCC3)c2=O)c(C)c1.Cc1c(-c2cc3cnc(Nc4ccc(N5CCNCC5C)c(F)c4)nc3n(CC3CCOCC3)c2=O)cccc1S(=O)(=O)c1ccccc1.[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]-6-[3-methyl-5-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]-2-pyridinyl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[3-(benzenesulfonyl)-2-methylphenyl]-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-methyl-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

The InChIKey is KZWHRPHSEMHRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39FN6O4S.C36H37ClN8O3S.C35H41F3N8O3S.3H2/c1-24-21-39-15-16-43(24)33-12-11-28(20-32(33)38)41-37-40-22-27-19-31(36(45)44(35(27)42-37)23-26-13-17-48-18-14-26)30-9-6-10-34(25(30)2)49(46,47)29-7-4-3-5-8-29;1-24-19-28(49(2,48)27-9-11-38-12-10-27)6-7-29(24)30-20-25-22-40-36(41-26-5-8-32(31(37)21-26)43-17-13-39-14-18-43)42-34(25)45(35(30)47)23-33(46)44-15-3-4-16-44;1-24-18-29(50(2,48)23-35(36,37)38)21-39-31(24)30-19-25-20-40-34(42-32(25)46(33(30)47)13-10-43-14-16-49-17-15-43)41-26-5-7-27(8-6-26)45-12-11-44-9-3-4-28(44)22-45;;;/h3-12,19-20,22,24,26,39H,13-18,21,23H2,1-2H3,(H,40,41,42);5-12,19-22,39H,2-4,13-18,23H2,1H3,(H,40,41,42);5-8,18-21,28H,2-4,9-17,22-23H2,1H3,(H,40,41,42);3*1H.

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-[3-methyl-5-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]-2-pyridinyl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[3-(benzenesulfonyl)-2-methylphenyl]-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-methyl-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)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]-6-[3-methyl-5-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]-2-pyridinyl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[3-(benzenesulfonyl)-2-methylphenyl]-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-methyl-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen has a molecular weight of 2096.96 g/mol, XLogP of 15.33, 25 rotatable bonds, 5 hydrogen bond donors, and 31 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-[3-methyl-5-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]-2-pyridinyl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[3-(benzenesulfonyl)-2-methylphenyl]-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-methyl-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen is sourced from PubChem (CID 159288997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).