N-(2-aminoethyl)-2-(3,4-dimethoxyanilino)-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepine-9-carboxamide

C23H24N6O4 — CID 59851217

IUPACN-(2-aminoethyl)-2-(3,4-dimethoxyanilino)-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepine-9-carboxamide
SMILESCOc1ccc(Nc2ncc3c(n2)-c2ccc(C(=O)NCCN)cc2NC(=O)C3)cc1OC
InChIInChI=1S/C23H24N6O4/c1-32-18-6-4-15(11-19(18)33-2)27-23-26-12-14-10-20(30)28-17-9-13(22(31)25-8-7-24)3-5-16(17)21(14)29-23/h3-6,9,11-12H,7-8,10,24H2,1-2H3,(H,25,31)(H,28,30)(H,26,27,29)
InChIKeyWEHPMEJCRMGCDG-UHFFFAOYSA-N
MW448.48 g/mol
LogP2.09
Rot. Bonds7

About N-(2-aminoethyl)-2-(3,4-dimethoxyanilino)-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepine-9-carboxamide

N-(2-aminoethyl)-2-(3,4-dimethoxyanilino)-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepine-9-carboxamide (PubChem CID 59851217) has the molecular formula C23H24N6O4 and a molecular weight of 448.48 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-(3,4-dimethoxyanilino)-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepine-9-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-2-(3,4-dimethoxyanilino)-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepine-9-carboxamide
PubChem CID59851217
Molecular FormulaC23H24N6O4
Molecular Weight448.48 g/mol
Exact Mass448.19
IUPAC NameN-(2-aminoethyl)-2-(3,4-dimethoxyanilino)-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepine-9-carboxamide
SMILESCOc1ccc(Nc2ncc3c(n2)-c2ccc(C(=O)NCCN)cc2NC(=O)C3)cc1OC
InChIInChI=1S/C23H24N6O4/c1-32-18-6-4-15(11-19(18)33-2)27-23-26-12-14-10-20(30)28-17-9-13(22(31)25-8-7-24)3-5-16(17)21(14)29-23/h3-6,9,11-12H,7-8,10,24H2,1-2H3,(H,25,31)(H,28,30)(H,26,27,29)
InChIKeyWEHPMEJCRMGCDG-UHFFFAOYSA-N
XLogP2.09
TPSA140.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-(2-aminoethyl)-2-(3,4-dimethoxyanilino)-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepine-9-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Lotamilast
CID 24864553
4-[6-(3,4,5-Trimethoxyanilino)pyrazin-2-yl]benzamide
CID 11696578
3-({4-[(5-Methoxy-2-methylphenyl)amino]pyrimidin-2-yl}amino)benzamide
CID 25138023
N-(2-Amino-phenyl)-4-{[4-(3,4-dimethoxy-phenyl)-pyrimidin-2-ylamino]-methyl}-benzamide
CID 10004160
9-Chloro-2-(3,4-dimethoxy-phenylamino)-5H,7H-benzo[b]pyrimido[4,5-d]azepin-6-one
CID 11502143
N-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)-2-((2-(methylamino)pyrimidin-4-yl)methylamino)benzamide
CID 11697289
2-(3-Hydroxy-4-methoxyanilino)-5,7-dihydro-6H-pyrimido[5,4-d]-[1]benzazepin-6-one
CID 16730105
N-(cyanomethyl)-4-(2-(4-(3-(diethylamino)propoxy)phenylamino)pyrimidin-4-yl)benzamide
CID 25063025
N-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)-2-((2-(dimethylamino)pyrimidin-4-yl)methylamino)benzamide
CID 44442401
2-(4-Methoxyanilino)-5,7-dihydro-6H-pyrimido[5,4-d][1]benzazepin-6-one
CID 45379346
2-(3,4-dimethoxy-phenylamino)-9-iodo-5H,7H-benzo[b]pyrimido[4,5-d]azepin-6-one
CID 56946380
2-(3,4-Dimethoxy-phenylamino)-5H,7H-benzo[b]pyrimido[4,5-d]azepin-6-one
CID 56946481

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-(3,4-dimethoxyanilino)-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepine-9-carboxamide?
The IUPAC name of N-(2-aminoethyl)-2-(3,4-dimethoxyanilino)-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepine-9-carboxamide (CID 59851217) is N-(2-aminoethyl)-2-(3,4-dimethoxyanilino)-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepine-9-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-2-(3,4-dimethoxyanilino)-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepine-9-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-2-(3,4-dimethoxyanilino)-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepine-9-carboxamide is COc1ccc(Nc2ncc3c(n2)-c2ccc(C(=O)NCCN)cc2NC(=O)C3)cc1OC.
What is the InChIKey of N-(2-aminoethyl)-2-(3,4-dimethoxyanilino)-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepine-9-carboxamide?
The InChIKey is WEHPMEJCRMGCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O4/c1-32-18-6-4-15(11-19(18)33-2)27-23-26-12-14-10-20(30)28-17-9-13(22(31)25-8-7-24)3-5-16(17)21(14)29-23/h3-6,9,11-12H,7-8,10,24H2,1-2H3,(H,25,31)(H,28,30)(H,26,27,29).
What are the key properties of N-(2-aminoethyl)-2-(3,4-dimethoxyanilino)-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepine-9-carboxamide?
N-(2-aminoethyl)-2-(3,4-dimethoxyanilino)-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepine-9-carboxamide has a molecular weight of 448.48 g/mol, XLogP of 2.09, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2-(3,4-dimethoxyanilino)-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepine-9-carboxamide is sourced from PubChem (CID 59851217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).