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

C27H30N6O4 — CID 59851587

IUPACN-(4-aminocyclohexyl)-2-(3,4-dimethoxyanilino)-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepine-9-carboxamide
SMILESCOc1ccc(Nc2ncc3c(n2)-c2ccc(C(=O)NC4CCC(N)CC4)cc2NC(=O)C3)cc1OC
InChIInChI=1S/C27H30N6O4/c1-36-22-10-8-19(13-23(22)37-2)31-27-29-14-16-12-24(34)32-21-11-15(3-9-20(21)25(16)33-27)26(35)30-18-6-4-17(28)5-7-18/h3,8-11,13-14,17-18H,4-7,12,28H2,1-2H3,(H,30,35)(H,32,34)(H,29,31,33)
InChIKeyRFRMKINALDNEON-UHFFFAOYSA-N
MW502.58 g/mol
LogP3.40
Rot. Bonds6

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

N-(4-aminocyclohexyl)-2-(3,4-dimethoxyanilino)-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepine-9-carboxamide (PubChem CID 59851587) has the molecular formula C27H30N6O4 and a molecular weight of 502.58 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-2-(3,4-dimethoxyanilino)-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepine-9-carboxamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-2-(3,4-dimethoxyanilino)-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepine-9-carboxamide
PubChem CID59851587
Molecular FormulaC27H30N6O4
Molecular Weight502.58 g/mol
Exact Mass502.23
IUPAC NameN-(4-aminocyclohexyl)-2-(3,4-dimethoxyanilino)-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepine-9-carboxamide
SMILESCOc1ccc(Nc2ncc3c(n2)-c2ccc(C(=O)NC4CCC(N)CC4)cc2NC(=O)C3)cc1OC
InChIInChI=1S/C27H30N6O4/c1-36-22-10-8-19(13-23(22)37-2)31-27-29-14-16-12-24(34)32-21-11-15(3-9-20(21)25(16)33-27)26(35)30-18-6-4-17(28)5-7-18/h3,8-11,13-14,17-18H,4-7,12,28H2,1-2H3,(H,30,35)(H,32,34)(H,29,31,33)
InChIKeyRFRMKINALDNEON-UHFFFAOYSA-N
XLogP3.40
TPSA140.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.58
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-aminoethyl)-2-(3,4-dimethoxyanilino)-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepine-9-carboxamide
CID 59851217
2-(3,4-dimethoxyanilino)-9-(piperazine-1-carbonyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851215
9-(3-aminoprop-1-ynyl)-2-(3,4-dimethoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;hydrochloride
CID 66935263
2-(3-methoxy-4-methylanilino)-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851127
4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-propan-2-ylbenzamide
CID 59851727
2-(3-fluoro-4-methoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851961
5-amino-9-chloro-2-(3,4-dimethoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851867
4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(2,2-diethoxyethyl)benzamide
CID 59851703
4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(cyclopropylmethyl)-N-propylbenzamide
CID 59851722
N-cyclohexyl-6-(3,4-dimethoxyanilino)pyridine-3-carboxamide
CID 5049567
9-chloro-2-(3-iodoanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851283
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-(4-aminocyclohexyl)-2-(3,4-dimethoxyanilino)-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepine-9-carboxamide?
The IUPAC name of N-(4-aminocyclohexyl)-2-(3,4-dimethoxyanilino)-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepine-9-carboxamide (CID 59851587) is N-(4-aminocyclohexyl)-2-(3,4-dimethoxyanilino)-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepine-9-carboxamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-2-(3,4-dimethoxyanilino)-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepine-9-carboxamide?
The canonical SMILES for N-(4-aminocyclohexyl)-2-(3,4-dimethoxyanilino)-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepine-9-carboxamide is COc1ccc(Nc2ncc3c(n2)-c2ccc(C(=O)NC4CCC(N)CC4)cc2NC(=O)C3)cc1OC.
What is the InChIKey of N-(4-aminocyclohexyl)-2-(3,4-dimethoxyanilino)-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepine-9-carboxamide?
The InChIKey is RFRMKINALDNEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O4/c1-36-22-10-8-19(13-23(22)37-2)31-27-29-14-16-12-24(34)32-21-11-15(3-9-20(21)25(16)33-27)26(35)30-18-6-4-17(28)5-7-18/h3,8-11,13-14,17-18H,4-7,12,28H2,1-2H3,(H,30,35)(H,32,34)(H,29,31,33).
What are the key properties of N-(4-aminocyclohexyl)-2-(3,4-dimethoxyanilino)-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepine-9-carboxamide?
N-(4-aminocyclohexyl)-2-(3,4-dimethoxyanilino)-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepine-9-carboxamide has a molecular weight of 502.58 g/mol, XLogP of 3.40, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-2-(3,4-dimethoxyanilino)-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepine-9-carboxamide is sourced from PubChem (CID 59851587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).