11-methyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1]benzazepin-6-one

C24H26N6O3S — CID 158820503

IUPAC11-methyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1]benzazepin-6-one
SMILESCN1CCN(S(=O)(=O)c2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)C4)cc2)CC1
InChIInChI=1S/C24H26N6O3S/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/h3-10,16H,11-15H2,1-2H3,(H,25,26,27)
InChIKeyIVURIMVUDLBQLA-UHFFFAOYSA-N
MW478.58 g/mol
LogP2.66
Rot. Bonds4

About 11-methyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1]benzazepin-6-one

11-methyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1]benzazepin-6-one (PubChem CID 158820503) has the molecular formula C24H26N6O3S and a molecular weight of 478.58 g/mol. Its IUPAC name is 11-methyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1]benzazepin-6-one.

Molecular Properties

Compound Name11-methyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1]benzazepin-6-one
PubChem CID158820503
Molecular FormulaC24H26N6O3S
Molecular Weight478.58 g/mol
Exact Mass478.18
IUPAC Name11-methyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1]benzazepin-6-one
SMILESCN1CCN(S(=O)(=O)c2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)C4)cc2)CC1
InChIInChI=1S/C24H26N6O3S/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/h3-10,16H,11-15H2,1-2H3,(H,25,26,27)
InChIKeyIVURIMVUDLBQLA-UHFFFAOYSA-N
XLogP2.66
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-[(2-methylphenyl)carbonyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 11974957
[4-Amino-2-[4-(4-methylpiperazin-1-yl)phenylamino]pyrimidin-5-yl](3-fluorophenyl)methanone
CID 11975201
Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 6
CID 53319075
PI3Kdelta/gamma-IN-1
CID 132005225
4-({4-[3-(Piperidin-1-Ylcarbonyl)phenyl]pyrimidin-2-Yl}amino)benzenesulfonamide
CID 60210977
3-Acyl-2,6-diaminopyridine deriv. 2t
CID 5330834
5,11-dimethyl-2-((4-(4-methylpiperazin-1-yl)phenyl)amino)-5H-benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one
CID 49766521
Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 4
CID 57340653
Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 5
CID 57340654
Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 7
CID 57340655
Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 8
CID 57340656
4-((5-Oxo-7-phenyl-5,6,7,8-tetrahydroquinazolin-2-yl)amino)benzenesulfonamide
CID 145953493

Frequently Asked Questions

What is the IUPAC name of 11-methyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1]benzazepin-6-one?
The IUPAC name of 11-methyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1]benzazepin-6-one (CID 158820503) is 11-methyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1]benzazepin-6-one.
What is the SMILES notation for 11-methyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1]benzazepin-6-one?
The canonical SMILES for 11-methyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1]benzazepin-6-one is CN1CCN(S(=O)(=O)c2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)C4)cc2)CC1.
What is the InChIKey of 11-methyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1]benzazepin-6-one?
The InChIKey is IVURIMVUDLBQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3S/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/h3-10,16H,11-15H2,1-2H3,(H,25,26,27).
What are the key properties of 11-methyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1]benzazepin-6-one?
11-methyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1]benzazepin-6-one has a molecular weight of 478.58 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1]benzazepin-6-one is sourced from PubChem (CID 158820503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).