N-[4-[(5-ethyl-11-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxyphenyl]methanesulfonamide;2-[2-methoxy-4-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;N-[3-methoxy-4-[(11-methyl-6-oxo-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide;N-[3-methoxy-4-[[11-methyl-6-oxo-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-2-yl]amino]phenyl]methanesulfonamide

C90H96F3N23O15S4 — CID 160682155

About N-[4-[(5-ethyl-11-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxyphenyl]methanesulfonamide;2-[2-methoxy-4-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;N-[3-methoxy-4-[(11-methyl-6-oxo-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide;N-[3-methoxy-4-[[11-methyl-6-oxo-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-2-yl]amino]phenyl]methanesulfonamide

N-[4-[(5-ethyl-11-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxyphenyl]methanesulfonamide;2-[2-methoxy-4-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;N-[3-methoxy-4-[(11-methyl-6-oxo-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide;N-[3-methoxy-4-[[11-methyl-6-oxo-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-2-yl]amino]phenyl]methanesulfonamide (PubChem CID 160682155) has the molecular formula C90H96F3N23O15S4 and a molecular weight of 1925.17 g/mol. Its IUPAC name is N-[4-[(5-ethyl-11-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxyphenyl]methanesulfonamide;2-[2-methoxy-4-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;N-[3-methoxy-4-[(11-methyl-6-oxo-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide;N-[3-methoxy-4-[[11-methyl-6-oxo-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-2-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[(5-ethyl-11-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxyphenyl]methanesulfonamide;2-[2-methoxy-4-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;N-[3-methoxy-4-[(11-methyl-6-oxo-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide;N-[3-methoxy-4-[[11-methyl-6-oxo-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-2-yl]amino]phenyl]methanesulfonamide
• PubChem CID: 160682155
• Molecular Formula: C90H96F3N23O15S4
• Molecular Weight: 1925.17 g/mol
• Exact Mass: 1923.63
• IUPAC Name: N-[4-[(5-ethyl-11-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxyphenyl]methanesulfonamide;2-[2-methoxy-4-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;N-[3-methoxy-4-[(11-methyl-6-oxo-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide;N-[3-methoxy-4-[[11-methyl-6-oxo-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-2-yl]amino]phenyl]methanesulfonamide
• SMILES: C=S(C)(=O)Cc1ccc(Nc2ncc3c(n2)N(C)c2ccccc2C(=O)N3C)c(OC)c1.CCN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(NS(C)(=O)=O)cc3OC)ncc21.COc1cc(NS(C)(=O)=O)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C(C)C.COc1cc(NS(C)(=O)=O)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2CC(F)(F)F
• InChI: InChI=1S/C23H26N6O4S.C23H25N5O3S.C22H21F3N6O4S.C22H24N6O4S/c1-14(2)29-19-13-24-23(25-17-11-10-15(12-20(17)33-4)27-34(5,31)32)26-21(19)28(3)18-9-7-6-8-16(18)22(29)30;1-27-18-9-7-6-8-16(18)22(29)28(2)19-13-24-23(26-21(19)27)25-17-11-10-15(12-20(17)31-3)14-32(4,5)30;1-30-16-7-5-4-6-14(16)20(32)31(12-22(23,24)25)17-11-26-21(28-19(17)30)27-15-9-8-13(10-18(15)35-2)29-36(3,33)34;1-5-28-18-13-23-22(24-16-11-10-14(12-19(16)32-3)26-33(4,30)31)25-20(18)27(2)17-9-7-6-8-15(17)21(28)29/h6-14,27H,1-5H3,(H,24,25,26);6-13H,4,14H2,1-3,5H3,(H,24,25,26);4-11,29H,12H2,1-3H3,(H,26,27,28);6-13,26H,5H2,1-4H3,(H,23,24,25)
• InChIKey: ROHCYGQKCOPSPF-UHFFFAOYSA-N
• XLogP: 14.41
• TPSA: 437.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 31
• Rotatable Bonds: 23
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1925.17
LogP ≤ 5	14.41
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-ethyl-11-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxyphenyl]methanesulfonamide;2-[2-methoxy-4-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;N-[3-methoxy-4-[(11-methyl-6-oxo-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide;N-[3-methoxy-4-[[11-methyl-6-oxo-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-2-yl]amino]phenyl]methanesulfonamide?

The IUPAC name of N-[4-[(5-ethyl-11-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxyphenyl]methanesulfonamide;2-[2-methoxy-4-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;N-[3-methoxy-4-[(11-methyl-6-oxo-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide;N-[3-methoxy-4-[[11-methyl-6-oxo-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-2-yl]amino]phenyl]methanesulfonamide (CID 160682155) is N-[4-[(5-ethyl-11-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxyphenyl]methanesulfonamide;2-[2-methoxy-4-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;N-[3-methoxy-4-[(11-methyl-6-oxo-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide;N-[3-methoxy-4-[[11-methyl-6-oxo-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-2-yl]amino]phenyl]methanesulfonamide.

What is the SMILES notation for N-[4-[(5-ethyl-11-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxyphenyl]methanesulfonamide;2-[2-methoxy-4-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;N-[3-methoxy-4-[(11-methyl-6-oxo-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide;N-[3-methoxy-4-[[11-methyl-6-oxo-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-2-yl]amino]phenyl]methanesulfonamide?

The canonical SMILES for N-[4-[(5-ethyl-11-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxyphenyl]methanesulfonamide;2-[2-methoxy-4-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;N-[3-methoxy-4-[(11-methyl-6-oxo-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide;N-[3-methoxy-4-[[11-methyl-6-oxo-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-2-yl]amino]phenyl]methanesulfonamide is C=S(C)(=O)Cc1ccc(Nc2ncc3c(n2)N(C)c2ccccc2C(=O)N3C)c(OC)c1.CCN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(NS(C)(=O)=O)cc3OC)ncc21.COc1cc(NS(C)(=O)=O)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C(C)C.COc1cc(NS(C)(=O)=O)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2CC(F)(F)F.

What is the InChIKey of N-[4-[(5-ethyl-11-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxyphenyl]methanesulfonamide;2-[2-methoxy-4-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;N-[3-methoxy-4-[(11-methyl-6-oxo-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide;N-[3-methoxy-4-[[11-methyl-6-oxo-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-2-yl]amino]phenyl]methanesulfonamide?

The InChIKey is ROHCYGQKCOPSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O4S.C23H25N5O3S.C22H21F3N6O4S.C22H24N6O4S/c1-14(2)29-19-13-24-23(25-17-11-10-15(12-20(17)33-4)27-34(5,31)32)26-21(19)28(3)18-9-7-6-8-16(18)22(29)30;1-27-18-9-7-6-8-16(18)22(29)28(2)19-13-24-23(26-21(19)27)25-17-11-10-15(12-20(17)31-3)14-32(4,5)30;1-30-16-7-5-4-6-14(16)20(32)31(12-22(23,24)25)17-11-26-21(28-19(17)30)27-15-9-8-13(10-18(15)35-2)29-36(3,33)34;1-5-28-18-13-23-22(24-16-11-10-14(12-19(16)32-3)26-33(4,30)31)25-20(18)27(2)17-9-7-6-8-15(17)21(28)29/h6-14,27H,1-5H3,(H,24,25,26);6-13H,4,14H2,1-3,5H3,(H,24,25,26);4-11,29H,12H2,1-3H3,(H,26,27,28);6-13,26H,5H2,1-4H3,(H,23,24,25).

What are the key properties of N-[4-[(5-ethyl-11-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxyphenyl]methanesulfonamide;2-[2-methoxy-4-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;N-[3-methoxy-4-[(11-methyl-6-oxo-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide;N-[3-methoxy-4-[[11-methyl-6-oxo-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-2-yl]amino]phenyl]methanesulfonamide?

N-[4-[(5-ethyl-11-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxyphenyl]methanesulfonamide;2-[2-methoxy-4-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;N-[3-methoxy-4-[(11-methyl-6-oxo-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide;N-[3-methoxy-4-[[11-methyl-6-oxo-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-2-yl]amino]phenyl]methanesulfonamide has a molecular weight of 1925.17 g/mol, XLogP of 14.41, 23 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(5-ethyl-11-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxyphenyl]methanesulfonamide;2-[2-methoxy-4-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;N-[3-methoxy-4-[(11-methyl-6-oxo-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide;N-[3-methoxy-4-[[11-methyl-6-oxo-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-2-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 160682155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).