2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[3-chloro-5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-2-pyridinyl]-8-[2-(dimethylamino)ethyl]pyrido[2,3-d]pyrimidin-7-one;6-[3-(benzenesulfinyl)phenyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[1-(benzenesulfonyl)imidazol-2-yl]-2-(4-pyrrolidin-3-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-[2-(dimethylamino)ethylsulfonyl]phenyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen

C126H130Cl3F6N29O10S6 — CID 158308809

About 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[3-chloro-5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-2-pyridinyl]-8-[2-(dimethylamino)ethyl]pyrido[2,3-d]pyrimidin-7-one;6-[3-(benzenesulfinyl)phenyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[1-(benzenesulfonyl)imidazol-2-yl]-2-(4-pyrrolidin-3-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-[2-(dimethylamino)ethylsulfonyl]phenyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-(2,2,2-trifluoroethyl)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-chloro-5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-2-pyridinyl]-8-[2-(dimethylamino)ethyl]pyrido[2,3-d]pyrimidin-7-one;6-[3-(benzenesulfinyl)phenyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[1-(benzenesulfonyl)imidazol-2-yl]-2-(4-pyrrolidin-3-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-[2-(dimethylamino)ethylsulfonyl]phenyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen (PubChem CID 158308809) has the molecular formula C126H130Cl3F6N29O10S6 and a molecular weight of 2623.37 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-chloro-5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-2-pyridinyl]-8-[2-(dimethylamino)ethyl]pyrido[2,3-d]pyrimidin-7-one;6-[3-(benzenesulfinyl)phenyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[1-(benzenesulfonyl)imidazol-2-yl]-2-(4-pyrrolidin-3-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-[2-(dimethylamino)ethylsulfonyl]phenyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-(2,2,2-trifluoroethyl)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-chloro-5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-2-pyridinyl]-8-[2-(dimethylamino)ethyl]pyrido[2,3-d]pyrimidin-7-one;6-[3-(benzenesulfinyl)phenyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[1-(benzenesulfonyl)imidazol-2-yl]-2-(4-pyrrolidin-3-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-[2-(dimethylamino)ethylsulfonyl]phenyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen
• PubChem CID: 158308809
• Molecular Formula: C126H130Cl3F6N29O10S6
• Molecular Weight: 2623.37 g/mol
• Exact Mass: 2619.78
• IUPAC Name: 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[3-chloro-5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-2-pyridinyl]-8-[2-(dimethylamino)ethyl]pyrido[2,3-d]pyrimidin-7-one;6-[3-(benzenesulfinyl)phenyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[1-(benzenesulfonyl)imidazol-2-yl]-2-(4-pyrrolidin-3-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-[2-(dimethylamino)ethylsulfonyl]phenyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen
• SMILES: C=S(=O)(c1cnc(-c2cc3cnc(Nc4ccc(N5CCN6CCCC6C5)cc4)nc3n(CCN(C)C)c2=O)c(Cl)c1)C(C)C.CN(C)CCS(=O)(=O)c1cc(Cl)c(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(C(F)(F)F)c4)nc3n(CC(F)(F)F)c2=O)c(Cl)c1.O=c1c(-c2cccc(S(=O)c3ccccc3)c2)cc2cnc(Nc3ccc(C4=CCNCC4)cc3)nc2n1Cc1nccs1.O=c1c(-c2nccn2S(=O)(=O)c2ccccc2)cc2cnc(Nc3ccc(C4CCNC4)cc3)nc2n1-c1nccs1.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C34H28N6O2S2.C33H41ClN8O2S.C30H29Cl2F6N7O3S.C29H24N8O3S2.4H2/c41-33-30(25-5-4-8-29(19-25)44(42)28-6-2-1-3-7-28)20-26-21-37-34(39-32(26)40(33)22-31-36-17-18-43-31)38-27-11-9-23(10-12-27)24-13-15-35-16-14-24;1-22(2)45(5,44)27-18-29(34)30(35-20-27)28-17-23-19-36-33(38-31(23)42(32(28)43)16-13-39(3)4)37-24-8-10-25(11-9-24)41-15-14-40-12-6-7-26(40)21-41;1-43(2)9-10-49(47,48)19-13-22(31)25(23(32)14-19)20-11-17-15-40-28(42-26(17)45(27(20)46)16-29(33,34)35)41-18-3-4-24(21(12-18)30(36,37)38)44-7-5-39-6-8-44;38-27-24(26-31-12-14-36(26)42(39,40)23-4-2-1-3-5-23)16-21-18-33-28(35-25(21)37(27)29-32-13-15-41-29)34-22-8-6-19(7-9-22)20-10-11-30-17-20;;;;/h1-13,17-21,35H,14-16,22H2,(H,37,38,39);8-11,17-20,22,26H,5-7,12-16,21H2,1-4H3,(H,36,37,38);3-4,11-15,39H,5-10,16H2,1-2H3,(H,40,41,42);1-9,12-16,18,20,30H,10-11,17H2,(H,33,34,35);4*1H
• InChIKey: GNKROJLUBGWNCD-UHFFFAOYSA-N
• XLogP: 21.81
• TPSA: 450.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 41
• Rotatable Bonds: 33
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2623.37
LogP ≤ 5	21.81
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	41

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-chloro-5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-2-pyridinyl]-8-[2-(dimethylamino)ethyl]pyrido[2,3-d]pyrimidin-7-one;6-[3-(benzenesulfinyl)phenyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[1-(benzenesulfonyl)imidazol-2-yl]-2-(4-pyrrolidin-3-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-[2-(dimethylamino)ethylsulfonyl]phenyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-(2,2,2-trifluoroethyl)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-chloro-5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-2-pyridinyl]-8-[2-(dimethylamino)ethyl]pyrido[2,3-d]pyrimidin-7-one;6-[3-(benzenesulfinyl)phenyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[1-(benzenesulfonyl)imidazol-2-yl]-2-(4-pyrrolidin-3-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-[2-(dimethylamino)ethylsulfonyl]phenyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen (CID 158308809) is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[3-chloro-5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-2-pyridinyl]-8-[2-(dimethylamino)ethyl]pyrido[2,3-d]pyrimidin-7-one;6-[3-(benzenesulfinyl)phenyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[1-(benzenesulfonyl)imidazol-2-yl]-2-(4-pyrrolidin-3-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-[2-(dimethylamino)ethylsulfonyl]phenyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-(2,2,2-trifluoroethyl)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-chloro-5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-2-pyridinyl]-8-[2-(dimethylamino)ethyl]pyrido[2,3-d]pyrimidin-7-one;6-[3-(benzenesulfinyl)phenyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[1-(benzenesulfonyl)imidazol-2-yl]-2-(4-pyrrolidin-3-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-[2-(dimethylamino)ethylsulfonyl]phenyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-(2,2,2-trifluoroethyl)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-chloro-5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-2-pyridinyl]-8-[2-(dimethylamino)ethyl]pyrido[2,3-d]pyrimidin-7-one;6-[3-(benzenesulfinyl)phenyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[1-(benzenesulfonyl)imidazol-2-yl]-2-(4-pyrrolidin-3-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-[2-(dimethylamino)ethylsulfonyl]phenyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen is C=S(=O)(c1cnc(-c2cc3cnc(Nc4ccc(N5CCN6CCCC6C5)cc4)nc3n(CCN(C)C)c2=O)c(Cl)c1)C(C)C.CN(C)CCS(=O)(=O)c1cc(Cl)c(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(C(F)(F)F)c4)nc3n(CC(F)(F)F)c2=O)c(Cl)c1.O=c1c(-c2cccc(S(=O)c3ccccc3)c2)cc2cnc(Nc3ccc(C4=CCNCC4)cc3)nc2n1Cc1nccs1.O=c1c(-c2nccn2S(=O)(=O)c2ccccc2)cc2cnc(Nc3ccc(C4CCNC4)cc3)nc2n1-c1nccs1.[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]-6-[3-chloro-5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-2-pyridinyl]-8-[2-(dimethylamino)ethyl]pyrido[2,3-d]pyrimidin-7-one;6-[3-(benzenesulfinyl)phenyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[1-(benzenesulfonyl)imidazol-2-yl]-2-(4-pyrrolidin-3-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-[2-(dimethylamino)ethylsulfonyl]phenyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

The InChIKey is GNKROJLUBGWNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N6O2S2.C33H41ClN8O2S.C30H29Cl2F6N7O3S.C29H24N8O3S2.4H2/c41-33-30(25-5-4-8-29(19-25)44(42)28-6-2-1-3-7-28)20-26-21-37-34(39-32(26)40(33)22-31-36-17-18-43-31)38-27-11-9-23(10-12-27)24-13-15-35-16-14-24;1-22(2)45(5,44)27-18-29(34)30(35-20-27)28-17-23-19-36-33(38-31(23)42(32(28)43)16-13-39(3)4)37-24-8-10-25(11-9-24)41-15-14-40-12-6-7-26(40)21-41;1-43(2)9-10-49(47,48)19-13-22(31)25(23(32)14-19)20-11-17-15-40-28(42-26(17)45(27(20)46)16-29(33,34)35)41-18-3-4-24(21(12-18)30(36,37)38)44-7-5-39-6-8-44;38-27-24(26-31-12-14-36(26)42(39,40)23-4-2-1-3-5-23)16-21-18-33-28(35-25(21)37(27)29-32-13-15-41-29)34-22-8-6-19(7-9-22)20-10-11-30-17-20;;;;/h1-13,17-21,35H,14-16,22H2,(H,37,38,39);8-11,17-20,22,26H,5-7,12-16,21H2,1-4H3,(H,36,37,38);3-4,11-15,39H,5-10,16H2,1-2H3,(H,40,41,42);1-9,12-16,18,20,30H,10-11,17H2,(H,33,34,35);4*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-chloro-5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-2-pyridinyl]-8-[2-(dimethylamino)ethyl]pyrido[2,3-d]pyrimidin-7-one;6-[3-(benzenesulfinyl)phenyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[1-(benzenesulfonyl)imidazol-2-yl]-2-(4-pyrrolidin-3-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-[2-(dimethylamino)ethylsulfonyl]phenyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-(2,2,2-trifluoroethyl)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-chloro-5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-2-pyridinyl]-8-[2-(dimethylamino)ethyl]pyrido[2,3-d]pyrimidin-7-one;6-[3-(benzenesulfinyl)phenyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[1-(benzenesulfonyl)imidazol-2-yl]-2-(4-pyrrolidin-3-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-[2-(dimethylamino)ethylsulfonyl]phenyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen has a molecular weight of 2623.37 g/mol, XLogP of 21.81, 33 rotatable bonds, 7 hydrogen bond donors, and 41 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-chloro-5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-2-pyridinyl]-8-[2-(dimethylamino)ethyl]pyrido[2,3-d]pyrimidin-7-one;6-[3-(benzenesulfinyl)phenyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[1-(benzenesulfonyl)imidazol-2-yl]-2-(4-pyrrolidin-3-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-[2-(dimethylamino)ethylsulfonyl]phenyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen is sourced from PubChem (CID 158308809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).