N-methyl-N-[3-(methylamino)propyl]-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide

C24H26N6O2 — CID 163749517

IUPACN-methyl-N-[3-(methylamino)propyl]-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide
SMILESCNCCCN(C)C(=O)c1ccc(Nc2ncc3c(n2)-c2ccccc2NC(=O)C3)cc1
InChIInChI=1S/C24H26N6O2/c1-25-12-5-13-30(2)23(32)16-8-10-18(11-9-16)27-24-26-15-17-14-21(31)28-20-7-4-3-6-19(20)22(17)29-24/h3-4,6-11,15,25H,5,12-14H2,1-2H3,(H,28,31)(H,26,27,29)
InChIKeyLOUHGLGALXTIKG-UHFFFAOYSA-N
MW430.51 g/mol
LogP3.06
Rot. Bonds7

About N-methyl-N-[3-(methylamino)propyl]-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide

N-methyl-N-[3-(methylamino)propyl]-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide (PubChem CID 163749517) has the molecular formula C24H26N6O2 and a molecular weight of 430.51 g/mol. Its IUPAC name is N-methyl-N-[3-(methylamino)propyl]-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide.

Molecular Properties

Compound NameN-methyl-N-[3-(methylamino)propyl]-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide
PubChem CID163749517
Molecular FormulaC24H26N6O2
Molecular Weight430.51 g/mol
Exact Mass430.21
IUPAC NameN-methyl-N-[3-(methylamino)propyl]-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide
SMILESCNCCCN(C)C(=O)c1ccc(Nc2ncc3c(n2)-c2ccccc2NC(=O)C3)cc1
InChIInChI=1S/C24H26N6O2/c1-25-12-5-13-30(2)23(32)16-8-10-18(11-9-16)27-24-26-15-17-14-21(31)28-20-7-4-3-6-19(20)22(17)29-24/h3-4,6-11,15,25H,5,12-14H2,1-2H3,(H,28,31)(H,26,27,29)
InChIKeyLOUHGLGALXTIKG-UHFFFAOYSA-N
XLogP3.06
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluorophenyl)methyl]-N-methyl-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide
CID 59852254
N-(furan-2-ylmethyl)-N-methyl-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide
CID 59851701
2-(4-methylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 45379491
4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(thiophen-2-ylmethyl)benzamide
CID 59851987
N,N-diethyl-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide
CID 59851084
2-[4-(2-ethylpyrrolidine-1-carbonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851377
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59852249
N-(2-methoxyethyl)-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide
CID 59852007
N-(1H-inden-5-yl)-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide
CID 58146125
4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-phenylbenzenesulfonamide
CID 59851837
4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]benzamide
CID 59851130
N-benzyl-4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide
CID 59851790

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-(methylamino)propyl]-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide?
The IUPAC name of N-methyl-N-[3-(methylamino)propyl]-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide (CID 163749517) is N-methyl-N-[3-(methylamino)propyl]-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide.
What is the SMILES notation for N-methyl-N-[3-(methylamino)propyl]-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide?
The canonical SMILES for N-methyl-N-[3-(methylamino)propyl]-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide is CNCCCN(C)C(=O)c1ccc(Nc2ncc3c(n2)-c2ccccc2NC(=O)C3)cc1.
What is the InChIKey of N-methyl-N-[3-(methylamino)propyl]-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide?
The InChIKey is LOUHGLGALXTIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2/c1-25-12-5-13-30(2)23(32)16-8-10-18(11-9-16)27-24-26-15-17-14-21(31)28-20-7-4-3-6-19(20)22(17)29-24/h3-4,6-11,15,25H,5,12-14H2,1-2H3,(H,28,31)(H,26,27,29).
What are the key properties of N-methyl-N-[3-(methylamino)propyl]-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide?
N-methyl-N-[3-(methylamino)propyl]-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide has a molecular weight of 430.51 g/mol, XLogP of 3.06, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[3-(methylamino)propyl]-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide is sourced from PubChem (CID 163749517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).