azane;11-methyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1]benzazepin-6-one;4-[(11-methyl-6-oxo-5H-pyrimido[4,5-b][1]benzazepin-2-yl)amino]benzenesulfinate;3-[(11-methyl-6-oxo-5H-pyrimido[4,5-b][1]benzazepin-2-yl)amino]benzenesulfonamide;4-[(11-methyl-6-oxo-5H-pyrimido[4,5-b][1]benzazepin-2-yl)amino]benzenesulfonamide;N-[4-[(11-methyl-6-oxo-5H-pyrimido[4,5-b][1]benzazepin-2-yl)amino]phenyl]methanesulfonamide

C101H97N26O15S5- — CID 161391697

About azane;11-methyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1]benzazepin-6-one;4-[(11-methyl-6-oxo-5H-pyrimido[4,5-b][1]benzazepin-2-yl)amino]benzenesulfinate;3-[(11-methyl-6-oxo-5H-pyrimido[4,5-b][1]benzazepin-2-yl)amino]benzenesulfonamide;4-[(11-methyl-6-oxo-5H-pyrimido[4,5-b][1]benzazepin-2-yl)amino]benzenesulfonamide;N-[4-[(11-methyl-6-oxo-5H-pyrimido[4,5-b][1]benzazepin-2-yl)amino]phenyl]methanesulfonamide

azane;11-methyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1]benzazepin-6-one;4-[(11-methyl-6-oxo-5H-pyrimido[4,5-b][1]benzazepin-2-yl)amino]benzenesulfinate;3-[(11-methyl-6-oxo-5H-pyrimido[4,5-b][1]benzazepin-2-yl)amino]benzenesulfonamide;4-[(11-methyl-6-oxo-5H-pyrimido[4,5-b][1]benzazepin-2-yl)amino]benzenesulfonamide;N-[4-[(11-methyl-6-oxo-5H-pyrimido[4,5-b][1]benzazepin-2-yl)amino]phenyl]methanesulfonamide (PubChem CID 161391697) has the molecular formula C101H97N26O15S5- and a molecular weight of 2075.39 g/mol. Its IUPAC name is azane;11-methyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1]benzazepin-6-one;4-[(11-methyl-6-oxo-5H-pyrimido[4,5-b][1]benzazepin-2-yl)amino]benzenesulfinate;3-[(11-methyl-6-oxo-5H-pyrimido[4,5-b][1]benzazepin-2-yl)amino]benzenesulfonamide;4-[(11-methyl-6-oxo-5H-pyrimido[4,5-b][1]benzazepin-2-yl)amino]benzenesulfonamide;N-[4-[(11-methyl-6-oxo-5H-pyrimido[4,5-b][1]benzazepin-2-yl)amino]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: azane;11-methyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1]benzazepin-6-one;4-[(11-methyl-6-oxo-5H-pyrimido[4,5-b][1]benzazepin-2-yl)amino]benzenesulfinate;3-[(11-methyl-6-oxo-5H-pyrimido[4,5-b][1]benzazepin-2-yl)amino]benzenesulfonamide;4-[(11-methyl-6-oxo-5H-pyrimido[4,5-b][1]benzazepin-2-yl)amino]benzenesulfonamide;N-[4-[(11-methyl-6-oxo-5H-pyrimido[4,5-b][1]benzazepin-2-yl)amino]phenyl]methanesulfonamide
• PubChem CID: 161391697
• Molecular Formula: C101H97N26O15S5-
• Molecular Weight: 2075.39 g/mol
• Exact Mass: 2073.62
• IUPAC Name: azane;11-methyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1]benzazepin-6-one;4-[(11-methyl-6-oxo-5H-pyrimido[4,5-b][1]benzazepin-2-yl)amino]benzenesulfinate;3-[(11-methyl-6-oxo-5H-pyrimido[4,5-b][1]benzazepin-2-yl)amino]benzenesulfonamide;4-[(11-methyl-6-oxo-5H-pyrimido[4,5-b][1]benzazepin-2-yl)amino]benzenesulfonamide;N-[4-[(11-methyl-6-oxo-5H-pyrimido[4,5-b][1]benzazepin-2-yl)amino]phenyl]methanesulfonamide
• SMILES: CN1CCN(S(=O)(=O)c2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)C4)cc2)CC1.CN1c2ccccc2C(=O)Cc2cnc(Nc3ccc(NS(C)(=O)=O)cc3)nc21.CN1c2ccccc2C(=O)Cc2cnc(Nc3ccc(S(=O)[O-])cc3)nc21.CN1c2ccccc2C(=O)Cc2cnc(Nc3ccc(S(N)(=O)=O)cc3)nc21.CN1c2ccccc2C(=O)Cc2cnc(Nc3cccc(S(N)(=O)=O)c3)nc21.N
• InChI: InChI=1S/C24H26N6O3S.C20H19N5O3S.2C19H17N5O3S.C19H16N4O3S.H3N/c1-28-11-13-30(14-12-28)34(32,33)19-9-7-18(8-10-19)26-24-25-16-17-15-22(31)20-5-3-4-6-21(20)29(2)23(17)27-24;1-25-17-6-4-3-5-16(17)18(26)11-13-12-21-20(23-19(13)25)22-14-7-9-15(10-8-14)24-29(2,27)28;1-24-16-8-3-2-7-15(16)17(25)9-12-11-21-19(23-18(12)24)22-13-5-4-6-14(10-13)28(20,26)27;1-24-16-5-3-2-4-15(16)17(25)10-12-11-21-19(23-18(12)24)22-13-6-8-14(9-7-13)28(20,26)27;1-23-16-5-3-2-4-15(16)17(24)10-12-11-20-19(22-18(12)23)21-13-6-8-14(9-7-13)27(25)26;/h3-10,16H,11-15H2,1-2H3,(H,25,26,27);3-10,12,24H,11H2,1-2H3,(H,21,22,23);2-8,10-11H,9H2,1H3,(H2,20,26,27)(H,21,22,23);2-9,11H,10H2,1H3,(H2,20,26,27)(H,21,22,23);2-9,11H,10H2,1H3,(H,25,26)(H,20,21,22);1H3/p-1
• InChIKey: QOTKGMFJYVONLW-UHFFFAOYSA-M
• XLogP: 13.64
• TPSA: 572.84 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 37
• Rotatable Bonds: 17
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2075.39
LogP ≤ 5	13.64
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of azane;11-methyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1]benzazepin-6-one;4-[(11-methyl-6-oxo-5H-pyrimido[4,5-b][1]benzazepin-2-yl)amino]benzenesulfinate;3-[(11-methyl-6-oxo-5H-pyrimido[4,5-b][1]benzazepin-2-yl)amino]benzenesulfonamide;4-[(11-methyl-6-oxo-5H-pyrimido[4,5-b][1]benzazepin-2-yl)amino]benzenesulfonamide;N-[4-[(11-methyl-6-oxo-5H-pyrimido[4,5-b][1]benzazepin-2-yl)amino]phenyl]methanesulfonamide?

The IUPAC name of azane;11-methyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1]benzazepin-6-one;4-[(11-methyl-6-oxo-5H-pyrimido[4,5-b][1]benzazepin-2-yl)amino]benzenesulfinate;3-[(11-methyl-6-oxo-5H-pyrimido[4,5-b][1]benzazepin-2-yl)amino]benzenesulfonamide;4-[(11-methyl-6-oxo-5H-pyrimido[4,5-b][1]benzazepin-2-yl)amino]benzenesulfonamide;N-[4-[(11-methyl-6-oxo-5H-pyrimido[4,5-b][1]benzazepin-2-yl)amino]phenyl]methanesulfonamide (CID 161391697) is azane;11-methyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1]benzazepin-6-one;4-[(11-methyl-6-oxo-5H-pyrimido[4,5-b][1]benzazepin-2-yl)amino]benzenesulfinate;3-[(11-methyl-6-oxo-5H-pyrimido[4,5-b][1]benzazepin-2-yl)amino]benzenesulfonamide;4-[(11-methyl-6-oxo-5H-pyrimido[4,5-b][1]benzazepin-2-yl)amino]benzenesulfonamide;N-[4-[(11-methyl-6-oxo-5H-pyrimido[4,5-b][1]benzazepin-2-yl)amino]phenyl]methanesulfonamide.

What is the SMILES notation for azane;11-methyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1]benzazepin-6-one;4-[(11-methyl-6-oxo-5H-pyrimido[4,5-b][1]benzazepin-2-yl)amino]benzenesulfinate;3-[(11-methyl-6-oxo-5H-pyrimido[4,5-b][1]benzazepin-2-yl)amino]benzenesulfonamide;4-[(11-methyl-6-oxo-5H-pyrimido[4,5-b][1]benzazepin-2-yl)amino]benzenesulfonamide;N-[4-[(11-methyl-6-oxo-5H-pyrimido[4,5-b][1]benzazepin-2-yl)amino]phenyl]methanesulfonamide?

The canonical SMILES for azane;11-methyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1]benzazepin-6-one;4-[(11-methyl-6-oxo-5H-pyrimido[4,5-b][1]benzazepin-2-yl)amino]benzenesulfinate;3-[(11-methyl-6-oxo-5H-pyrimido[4,5-b][1]benzazepin-2-yl)amino]benzenesulfonamide;4-[(11-methyl-6-oxo-5H-pyrimido[4,5-b][1]benzazepin-2-yl)amino]benzenesulfonamide;N-[4-[(11-methyl-6-oxo-5H-pyrimido[4,5-b][1]benzazepin-2-yl)amino]phenyl]methanesulfonamide is CN1CCN(S(=O)(=O)c2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)C4)cc2)CC1.CN1c2ccccc2C(=O)Cc2cnc(Nc3ccc(NS(C)(=O)=O)cc3)nc21.CN1c2ccccc2C(=O)Cc2cnc(Nc3ccc(S(=O)[O-])cc3)nc21.CN1c2ccccc2C(=O)Cc2cnc(Nc3ccc(S(N)(=O)=O)cc3)nc21.CN1c2ccccc2C(=O)Cc2cnc(Nc3cccc(S(N)(=O)=O)c3)nc21.N.

What is the InChIKey of azane;11-methyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1]benzazepin-6-one;4-[(11-methyl-6-oxo-5H-pyrimido[4,5-b][1]benzazepin-2-yl)amino]benzenesulfinate;3-[(11-methyl-6-oxo-5H-pyrimido[4,5-b][1]benzazepin-2-yl)amino]benzenesulfonamide;4-[(11-methyl-6-oxo-5H-pyrimido[4,5-b][1]benzazepin-2-yl)amino]benzenesulfonamide;N-[4-[(11-methyl-6-oxo-5H-pyrimido[4,5-b][1]benzazepin-2-yl)amino]phenyl]methanesulfonamide?

The InChIKey is QOTKGMFJYVONLW-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H26N6O3S.C20H19N5O3S.2C19H17N5O3S.C19H16N4O3S.H3N/c1-28-11-13-30(14-12-28)34(32,33)19-9-7-18(8-10-19)26-24-25-16-17-15-22(31)20-5-3-4-6-21(20)29(2)23(17)27-24;1-25-17-6-4-3-5-16(17)18(26)11-13-12-21-20(23-19(13)25)22-14-7-9-15(10-8-14)24-29(2,27)28;1-24-16-8-3-2-7-15(16)17(25)9-12-11-21-19(23-18(12)24)22-13-5-4-6-14(10-13)28(20,26)27;1-24-16-5-3-2-4-15(16)17(25)10-12-11-21-19(23-18(12)24)22-13-6-8-14(9-7-13)28(20,26)27;1-23-16-5-3-2-4-15(16)17(24)10-12-11-20-19(22-18(12)23)21-13-6-8-14(9-7-13)27(25)26;/h3-10,16H,11-15H2,1-2H3,(H,25,26,27);3-10,12,24H,11H2,1-2H3,(H,21,22,23);2-8,10-11H,9H2,1H3,(H2,20,26,27)(H,21,22,23);2-9,11H,10H2,1H3,(H2,20,26,27)(H,21,22,23);2-9,11H,10H2,1H3,(H,25,26)(H,20,21,22);1H3/p-1.

What are the key properties of azane;11-methyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1]benzazepin-6-one;4-[(11-methyl-6-oxo-5H-pyrimido[4,5-b][1]benzazepin-2-yl)amino]benzenesulfinate;3-[(11-methyl-6-oxo-5H-pyrimido[4,5-b][1]benzazepin-2-yl)amino]benzenesulfonamide;4-[(11-methyl-6-oxo-5H-pyrimido[4,5-b][1]benzazepin-2-yl)amino]benzenesulfonamide;N-[4-[(11-methyl-6-oxo-5H-pyrimido[4,5-b][1]benzazepin-2-yl)amino]phenyl]methanesulfonamide?

azane;11-methyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1]benzazepin-6-one;4-[(11-methyl-6-oxo-5H-pyrimido[4,5-b][1]benzazepin-2-yl)amino]benzenesulfinate;3-[(11-methyl-6-oxo-5H-pyrimido[4,5-b][1]benzazepin-2-yl)amino]benzenesulfonamide;4-[(11-methyl-6-oxo-5H-pyrimido[4,5-b][1]benzazepin-2-yl)amino]benzenesulfonamide;N-[4-[(11-methyl-6-oxo-5H-pyrimido[4,5-b][1]benzazepin-2-yl)amino]phenyl]methanesulfonamide has a molecular weight of 2075.39 g/mol, XLogP of 13.64, 17 rotatable bonds, 9 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for azane;11-methyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1]benzazepin-6-one;4-[(11-methyl-6-oxo-5H-pyrimido[4,5-b][1]benzazepin-2-yl)amino]benzenesulfinate;3-[(11-methyl-6-oxo-5H-pyrimido[4,5-b][1]benzazepin-2-yl)amino]benzenesulfonamide;4-[(11-methyl-6-oxo-5H-pyrimido[4,5-b][1]benzazepin-2-yl)amino]benzenesulfonamide;N-[4-[(11-methyl-6-oxo-5H-pyrimido[4,5-b][1]benzazepin-2-yl)amino]phenyl]methanesulfonamide is sourced from PubChem (CID 161391697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).