N-[1-(dimethylamino)propan-2-yl]-4-[(9-methyl-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide

C24H28N6O3S — CID 143213907

IUPACN-[1-(dimethylamino)propan-2-yl]-4-[(9-methyl-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide
SMILESCc1ccc2c(c1)NC(=O)Cc1cnc(Nc3ccc(S(=O)(=O)NC(C)CN(C)C)cc3)nc1-2
InChIInChI=1S/C24H28N6O3S/c1-15-5-10-20-21(11-15)27-22(31)12-17-13-25-24(28-23(17)20)26-18-6-8-19(9-7-18)34(32,33)29-16(2)14-30(3)4/h5-11,13,16,29H,12,14H2,1-4H3,(H,27,31)(H,25,26,28)
InChIKeyDMWDRRYCOSQJFA-UHFFFAOYSA-N
MW480.59 g/mol
LogP2.92
Rot. Bonds7

About N-[1-(dimethylamino)propan-2-yl]-4-[(9-methyl-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide

N-[1-(dimethylamino)propan-2-yl]-4-[(9-methyl-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide (PubChem CID 143213907) has the molecular formula C24H28N6O3S and a molecular weight of 480.59 g/mol. Its IUPAC name is N-[1-(dimethylamino)propan-2-yl]-4-[(9-methyl-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide.

Molecular Properties

Compound NameN-[1-(dimethylamino)propan-2-yl]-4-[(9-methyl-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide
PubChem CID143213907
Molecular FormulaC24H28N6O3S
Molecular Weight480.59 g/mol
Exact Mass480.19
IUPAC NameN-[1-(dimethylamino)propan-2-yl]-4-[(9-methyl-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide
SMILESCc1ccc2c(c1)NC(=O)Cc1cnc(Nc3ccc(S(=O)(=O)NC(C)CN(C)C)cc3)nc1-2
InChIInChI=1S/C24H28N6O3S/c1-15-5-10-20-21(11-15)27-22(31)12-17-13-25-24(28-23(17)20)26-18-6-8-19(9-7-18)34(32,33)29-16(2)14-30(3)4/h5-11,13,16,29H,12,14H2,1-4H3,(H,27,31)(H,25,26,28)
InChIKeyDMWDRRYCOSQJFA-UHFFFAOYSA-N
XLogP2.92
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(3-methylbutyl)benzenesulfonamide
CID 59851572
2-(4-methylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 45379491
N-[2-[[4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]phenyl]sulfonylamino]ethyl]acetamide
CID 59851916
4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-phenylbenzenesulfonamide
CID 59851837
N,N-diethyl-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide
CID 59851084
4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(2-phenylethyl)benzenesulfonamide
CID 59851723
N-(2-methoxyethyl)-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide
CID 59852007
2-[[5-[3-(dimethylamino)prop-1-ynyl]-2-methyl-3-pyridinyl]amino]-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 58476667
4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 58146073
4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-[(1S)-1-(4-methylphenyl)ethyl]benzamide
CID 59852173
4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-propan-2-ylbenzamide
CID 59851727
4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-ethyl-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 59851909

Frequently Asked Questions

What is the IUPAC name of N-[1-(dimethylamino)propan-2-yl]-4-[(9-methyl-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide?
The IUPAC name of N-[1-(dimethylamino)propan-2-yl]-4-[(9-methyl-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide (CID 143213907) is N-[1-(dimethylamino)propan-2-yl]-4-[(9-methyl-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide.
What is the SMILES notation for N-[1-(dimethylamino)propan-2-yl]-4-[(9-methyl-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide?
The canonical SMILES for N-[1-(dimethylamino)propan-2-yl]-4-[(9-methyl-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide is Cc1ccc2c(c1)NC(=O)Cc1cnc(Nc3ccc(S(=O)(=O)NC(C)CN(C)C)cc3)nc1-2.
What is the InChIKey of N-[1-(dimethylamino)propan-2-yl]-4-[(9-methyl-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide?
The InChIKey is DMWDRRYCOSQJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3S/c1-15-5-10-20-21(11-15)27-22(31)12-17-13-25-24(28-23(17)20)26-18-6-8-19(9-7-18)34(32,33)29-16(2)14-30(3)4/h5-11,13,16,29H,12,14H2,1-4H3,(H,27,31)(H,25,26,28).
What are the key properties of N-[1-(dimethylamino)propan-2-yl]-4-[(9-methyl-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide?
N-[1-(dimethylamino)propan-2-yl]-4-[(9-methyl-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide has a molecular weight of 480.59 g/mol, XLogP of 2.92, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(dimethylamino)propan-2-yl]-4-[(9-methyl-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide is sourced from PubChem (CID 143213907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).