(3Z)-3-[[(6-chloro-3-pyridinyl)methylamino]-(4-methoxyphenyl)sulfinylmethylidene]-4-imino-1-methyl-5a,6,7,8,9,9a-hexahydropyrimido[1,2-a]benzimidazol-2-one;4-[(6-chloro-3-pyridinyl)methyl]-5-(4-methoxyphenyl)sulfinyl-8-methyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;8-ethyl-12,12-dimethyl-4-[(4-methylphenyl)methyl]-5-pyridin-4-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one;(6Z)-5-imino-2,3,8-trimethyl-6-[[(1-methylpyrrolidin-3-yl)methylamino]-phenylsulfanylmethylidene]-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one;5-(4-methoxyphenyl)sulfinyl-8-methyl-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one

C123H138Cl2N30O11S5 — CID 161232215

About (3Z)-3-[[(6-chloro-3-pyridinyl)methylamino]-(4-methoxyphenyl)sulfinylmethylidene]-4-imino-1-methyl-5a,6,7,8,9,9a-hexahydropyrimido[1,2-a]benzimidazol-2-one;4-[(6-chloro-3-pyridinyl)methyl]-5-(4-methoxyphenyl)sulfinyl-8-methyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;8-ethyl-12,12-dimethyl-4-[(4-methylphenyl)methyl]-5-pyridin-4-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one;(6Z)-5-imino-2,3,8-trimethyl-6-[[(1-methylpyrrolidin-3-yl)methylamino]-phenylsulfanylmethylidene]-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one;5-(4-methoxyphenyl)sulfinyl-8-methyl-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one

(3Z)-3-[[(6-chloro-3-pyridinyl)methylamino]-(4-methoxyphenyl)sulfinylmethylidene]-4-imino-1-methyl-5a,6,7,8,9,9a-hexahydropyrimido[1,2-a]benzimidazol-2-one;4-[(6-chloro-3-pyridinyl)methyl]-5-(4-methoxyphenyl)sulfinyl-8-methyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;8-ethyl-12,12-dimethyl-4-[(4-methylphenyl)methyl]-5-pyridin-4-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one;(6Z)-5-imino-2,3,8-trimethyl-6-[[(1-methylpyrrolidin-3-yl)methylamino]-phenylsulfanylmethylidene]-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one;5-(4-methoxyphenyl)sulfinyl-8-methyl-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one (PubChem CID 161232215) has the molecular formula C123H138Cl2N30O11S5 and a molecular weight of 2443.90 g/mol. Its IUPAC name is (3Z)-3-[[(6-chloro-3-pyridinyl)methylamino]-(4-methoxyphenyl)sulfinylmethylidene]-4-imino-1-methyl-5a,6,7,8,9,9a-hexahydropyrimido[1,2-a]benzimidazol-2-one;4-[(6-chloro-3-pyridinyl)methyl]-5-(4-methoxyphenyl)sulfinyl-8-methyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;8-ethyl-12,12-dimethyl-4-[(4-methylphenyl)methyl]-5-pyridin-4-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one;(6Z)-5-imino-2,3,8-trimethyl-6-[[(1-methylpyrrolidin-3-yl)methylamino]-phenylsulfanylmethylidene]-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one;5-(4-methoxyphenyl)sulfinyl-8-methyl-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one.

Molecular Properties

• Compound Name: (3Z)-3-[[(6-chloro-3-pyridinyl)methylamino]-(4-methoxyphenyl)sulfinylmethylidene]-4-imino-1-methyl-5a,6,7,8,9,9a-hexahydropyrimido[1,2-a]benzimidazol-2-one;4-[(6-chloro-3-pyridinyl)methyl]-5-(4-methoxyphenyl)sulfinyl-8-methyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;8-ethyl-12,12-dimethyl-4-[(4-methylphenyl)methyl]-5-pyridin-4-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one;(6Z)-5-imino-2,3,8-trimethyl-6-[[(1-methylpyrrolidin-3-yl)methylamino]-phenylsulfanylmethylidene]-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one;5-(4-methoxyphenyl)sulfinyl-8-methyl-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one
• PubChem CID: 161232215
• Molecular Formula: C123H138Cl2N30O11S5
• Molecular Weight: 2443.90 g/mol
• Exact Mass: 2440.91
• IUPAC Name: (3Z)-3-[[(6-chloro-3-pyridinyl)methylamino]-(4-methoxyphenyl)sulfinylmethylidene]-4-imino-1-methyl-5a,6,7,8,9,9a-hexahydropyrimido[1,2-a]benzimidazol-2-one;4-[(6-chloro-3-pyridinyl)methyl]-5-(4-methoxyphenyl)sulfinyl-8-methyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;8-ethyl-12,12-dimethyl-4-[(4-methylphenyl)methyl]-5-pyridin-4-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one;(6Z)-5-imino-2,3,8-trimethyl-6-[[(1-methylpyrrolidin-3-yl)methylamino]-phenylsulfanylmethylidene]-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one;5-(4-methoxyphenyl)sulfinyl-8-methyl-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one
• SMILES: CCN1C(=O)c2c(nn(Cc3ccc(C)cc3)c2Sc2ccncc2)N2CC(C)(C)CN=C12.COc1ccc(S(=O)c2c3c(nn2Cc2ccc(C)nc2)N2C(=NC4CCCCC42)N(C)C3=O)cc1.COc1ccc(S(=O)c2c3c(nn2Cc2ccc(Cl)nc2)N2C(=NC4CCCCC42)N(C)C3=O)cc1.[H]/N=c1/c(=C(\NCC2CCN(C)C2)Sc2ccccc2)c(=O)n(C)c2n1C(C)C(C)N=2.[H]/N=c1/c(=C(\NCc2ccc(Cl)nc2)S(=O)c2ccc(OC)cc2)c(=O)n(C)c2n1C1CCCCC1N=2
• InChI: InChI=1S/C26H28N6O3S.C25H25ClN6O3S.C25H27ClN6O3S.C25H28N6OS.C22H30N6OS/c1-16-8-9-17(14-27-16)15-31-25(36(34)19-12-10-18(35-3)11-13-19)22-23(29-31)32-21-7-5-4-6-20(21)28-26(32)30(2)24(22)33;1-30-23(33)21-22(32-19-6-4-3-5-18(19)28-25(30)32)29-31(14-15-7-12-20(26)27-13-15)24(21)36(34)17-10-8-16(35-2)9-11-17;1-31-24(33)21(22(27)32-19-6-4-3-5-18(19)30-25(31)32)23(29-14-15-7-12-20(26)28-13-15)36(34)17-10-8-16(35-2)9-11-17;1-5-29-22(32)20-21(30-16-25(3,4)15-27-24(29)30)28-31(14-18-8-6-17(2)7-9-18)23(20)33-19-10-12-26-13-11-19;1-14-15(2)28-19(23)18(21(29)27(4)22(28)25-14)20(30-17-8-6-5-7-9-17)24-12-16-10-11-26(3)13-16/h8-14,20-21H,4-7,15H2,1-3H3;7-13,18-19H,3-6,14H2,1-2H3;7-13,18-19,27,29H,3-6,14H2,1-2H3;6-13H,5,14-16H2,1-4H3;5-9,14-16,23-24H,10-13H2,1-4H3/b;;23-21-,27-22-;;20-18-,23-19-
• InChIKey: UYXABOSTDOYRFS-JXJINLJHSA-N
• XLogP: 13.73
• TPSA: 445.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 40
• Rotatable Bonds: 26
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2443.90
LogP ≤ 5	13.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[(6-chloro-3-pyridinyl)methylamino]-(4-methoxyphenyl)sulfinylmethylidene]-4-imino-1-methyl-5a,6,7,8,9,9a-hexahydropyrimido[1,2-a]benzimidazol-2-one;4-[(6-chloro-3-pyridinyl)methyl]-5-(4-methoxyphenyl)sulfinyl-8-methyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;8-ethyl-12,12-dimethyl-4-[(4-methylphenyl)methyl]-5-pyridin-4-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one;(6Z)-5-imino-2,3,8-trimethyl-6-[[(1-methylpyrrolidin-3-yl)methylamino]-phenylsulfanylmethylidene]-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one;5-(4-methoxyphenyl)sulfinyl-8-methyl-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one?

The IUPAC name of (3Z)-3-[[(6-chloro-3-pyridinyl)methylamino]-(4-methoxyphenyl)sulfinylmethylidene]-4-imino-1-methyl-5a,6,7,8,9,9a-hexahydropyrimido[1,2-a]benzimidazol-2-one;4-[(6-chloro-3-pyridinyl)methyl]-5-(4-methoxyphenyl)sulfinyl-8-methyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;8-ethyl-12,12-dimethyl-4-[(4-methylphenyl)methyl]-5-pyridin-4-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one;(6Z)-5-imino-2,3,8-trimethyl-6-[[(1-methylpyrrolidin-3-yl)methylamino]-phenylsulfanylmethylidene]-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one;5-(4-methoxyphenyl)sulfinyl-8-methyl-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one (CID 161232215) is (3Z)-3-[[(6-chloro-3-pyridinyl)methylamino]-(4-methoxyphenyl)sulfinylmethylidene]-4-imino-1-methyl-5a,6,7,8,9,9a-hexahydropyrimido[1,2-a]benzimidazol-2-one;4-[(6-chloro-3-pyridinyl)methyl]-5-(4-methoxyphenyl)sulfinyl-8-methyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;8-ethyl-12,12-dimethyl-4-[(4-methylphenyl)methyl]-5-pyridin-4-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one;(6Z)-5-imino-2,3,8-trimethyl-6-[[(1-methylpyrrolidin-3-yl)methylamino]-phenylsulfanylmethylidene]-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one;5-(4-methoxyphenyl)sulfinyl-8-methyl-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one.

What is the SMILES notation for (3Z)-3-[[(6-chloro-3-pyridinyl)methylamino]-(4-methoxyphenyl)sulfinylmethylidene]-4-imino-1-methyl-5a,6,7,8,9,9a-hexahydropyrimido[1,2-a]benzimidazol-2-one;4-[(6-chloro-3-pyridinyl)methyl]-5-(4-methoxyphenyl)sulfinyl-8-methyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;8-ethyl-12,12-dimethyl-4-[(4-methylphenyl)methyl]-5-pyridin-4-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one;(6Z)-5-imino-2,3,8-trimethyl-6-[[(1-methylpyrrolidin-3-yl)methylamino]-phenylsulfanylmethylidene]-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one;5-(4-methoxyphenyl)sulfinyl-8-methyl-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one?

The canonical SMILES for (3Z)-3-[[(6-chloro-3-pyridinyl)methylamino]-(4-methoxyphenyl)sulfinylmethylidene]-4-imino-1-methyl-5a,6,7,8,9,9a-hexahydropyrimido[1,2-a]benzimidazol-2-one;4-[(6-chloro-3-pyridinyl)methyl]-5-(4-methoxyphenyl)sulfinyl-8-methyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;8-ethyl-12,12-dimethyl-4-[(4-methylphenyl)methyl]-5-pyridin-4-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one;(6Z)-5-imino-2,3,8-trimethyl-6-[[(1-methylpyrrolidin-3-yl)methylamino]-phenylsulfanylmethylidene]-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one;5-(4-methoxyphenyl)sulfinyl-8-methyl-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one is CCN1C(=O)c2c(nn(Cc3ccc(C)cc3)c2Sc2ccncc2)N2CC(C)(C)CN=C12.COc1ccc(S(=O)c2c3c(nn2Cc2ccc(C)nc2)N2C(=NC4CCCCC42)N(C)C3=O)cc1.COc1ccc(S(=O)c2c3c(nn2Cc2ccc(Cl)nc2)N2C(=NC4CCCCC42)N(C)C3=O)cc1.[H]/N=c1/c(=C(\NCC2CCN(C)C2)Sc2ccccc2)c(=O)n(C)c2n1C(C)C(C)N=2.[H]/N=c1/c(=C(\NCc2ccc(Cl)nc2)S(=O)c2ccc(OC)cc2)c(=O)n(C)c2n1C1CCCCC1N=2.

What is the InChIKey of (3Z)-3-[[(6-chloro-3-pyridinyl)methylamino]-(4-methoxyphenyl)sulfinylmethylidene]-4-imino-1-methyl-5a,6,7,8,9,9a-hexahydropyrimido[1,2-a]benzimidazol-2-one;4-[(6-chloro-3-pyridinyl)methyl]-5-(4-methoxyphenyl)sulfinyl-8-methyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;8-ethyl-12,12-dimethyl-4-[(4-methylphenyl)methyl]-5-pyridin-4-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one;(6Z)-5-imino-2,3,8-trimethyl-6-[[(1-methylpyrrolidin-3-yl)methylamino]-phenylsulfanylmethylidene]-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one;5-(4-methoxyphenyl)sulfinyl-8-methyl-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one?

The InChIKey is UYXABOSTDOYRFS-JXJINLJHSA-N. The full InChI is InChI=1S/C26H28N6O3S.C25H25ClN6O3S.C25H27ClN6O3S.C25H28N6OS.C22H30N6OS/c1-16-8-9-17(14-27-16)15-31-25(36(34)19-12-10-18(35-3)11-13-19)22-23(29-31)32-21-7-5-4-6-20(21)28-26(32)30(2)24(22)33;1-30-23(33)21-22(32-19-6-4-3-5-18(19)28-25(30)32)29-31(14-15-7-12-20(26)27-13-15)24(21)36(34)17-10-8-16(35-2)9-11-17;1-31-24(33)21(22(27)32-19-6-4-3-5-18(19)30-25(31)32)23(29-14-15-7-12-20(26)28-13-15)36(34)17-10-8-16(35-2)9-11-17;1-5-29-22(32)20-21(30-16-25(3,4)15-27-24(29)30)28-31(14-18-8-6-17(2)7-9-18)23(20)33-19-10-12-26-13-11-19;1-14-15(2)28-19(23)18(21(29)27(4)22(28)25-14)20(30-17-8-6-5-7-9-17)24-12-16-10-11-26(3)13-16/h8-14,20-21H,4-7,15H2,1-3H3;7-13,18-19H,3-6,14H2,1-2H3;7-13,18-19,27,29H,3-6,14H2,1-2H3;6-13H,5,14-16H2,1-4H3;5-9,14-16,23-24H,10-13H2,1-4H3/b;;23-21-,27-22-;;20-18-,23-19-.

What are the key properties of (3Z)-3-[[(6-chloro-3-pyridinyl)methylamino]-(4-methoxyphenyl)sulfinylmethylidene]-4-imino-1-methyl-5a,6,7,8,9,9a-hexahydropyrimido[1,2-a]benzimidazol-2-one;4-[(6-chloro-3-pyridinyl)methyl]-5-(4-methoxyphenyl)sulfinyl-8-methyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;8-ethyl-12,12-dimethyl-4-[(4-methylphenyl)methyl]-5-pyridin-4-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one;(6Z)-5-imino-2,3,8-trimethyl-6-[[(1-methylpyrrolidin-3-yl)methylamino]-phenylsulfanylmethylidene]-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one;5-(4-methoxyphenyl)sulfinyl-8-methyl-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one?

(3Z)-3-[[(6-chloro-3-pyridinyl)methylamino]-(4-methoxyphenyl)sulfinylmethylidene]-4-imino-1-methyl-5a,6,7,8,9,9a-hexahydropyrimido[1,2-a]benzimidazol-2-one;4-[(6-chloro-3-pyridinyl)methyl]-5-(4-methoxyphenyl)sulfinyl-8-methyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;8-ethyl-12,12-dimethyl-4-[(4-methylphenyl)methyl]-5-pyridin-4-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one;(6Z)-5-imino-2,3,8-trimethyl-6-[[(1-methylpyrrolidin-3-yl)methylamino]-phenylsulfanylmethylidene]-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one;5-(4-methoxyphenyl)sulfinyl-8-methyl-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one has a molecular weight of 2443.90 g/mol, XLogP of 13.73, 26 rotatable bonds, 4 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[[(6-chloro-3-pyridinyl)methylamino]-(4-methoxyphenyl)sulfinylmethylidene]-4-imino-1-methyl-5a,6,7,8,9,9a-hexahydropyrimido[1,2-a]benzimidazol-2-one;4-[(6-chloro-3-pyridinyl)methyl]-5-(4-methoxyphenyl)sulfinyl-8-methyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;8-ethyl-12,12-dimethyl-4-[(4-methylphenyl)methyl]-5-pyridin-4-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one;(6Z)-5-imino-2,3,8-trimethyl-6-[[(1-methylpyrrolidin-3-yl)methylamino]-phenylsulfanylmethylidene]-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one;5-(4-methoxyphenyl)sulfinyl-8-methyl-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one is sourced from PubChem (CID 161232215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).