2-(3,5-dimethoxyanilino)-10-(3-pyrrolidin-1-ylpropyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

C27H31N5O3 — CID 59851393

IUPAC2-(3,5-dimethoxyanilino)-10-(3-pyrrolidin-1-ylpropyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESCOc1cc(Nc2ncc3c(n2)-c2cc(CCCN4CCCC4)ccc2NC(=O)C3)cc(OC)c1
InChIInChI=1S/C27H31N5O3/c1-34-21-14-20(15-22(16-21)35-2)29-27-28-17-19-13-25(33)30-24-8-7-18(12-23(24)26(19)31-27)6-5-11-32-9-3-4-10-32/h7-8,12,14-17H,3-6,9-11,13H2,1-2H3,(H,30,33)(H,28,29,31)
InChIKeySKNHHAKKRAILKQ-UHFFFAOYSA-N
MW473.58 g/mol
LogP4.43
Rot. Bonds8

About 2-(3,5-dimethoxyanilino)-10-(3-pyrrolidin-1-ylpropyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

2-(3,5-dimethoxyanilino)-10-(3-pyrrolidin-1-ylpropyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (PubChem CID 59851393) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is 2-(3,5-dimethoxyanilino)-10-(3-pyrrolidin-1-ylpropyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

Molecular Properties

Compound Name2-(3,5-dimethoxyanilino)-10-(3-pyrrolidin-1-ylpropyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
PubChem CID59851393
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC Name2-(3,5-dimethoxyanilino)-10-(3-pyrrolidin-1-ylpropyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESCOc1cc(Nc2ncc3c(n2)-c2cc(CCCN4CCCC4)ccc2NC(=O)C3)cc(OC)c1
InChIInChI=1S/C27H31N5O3/c1-34-21-14-20(15-22(16-21)35-2)29-27-28-17-19-13-25(33)30-24-8-7-18(12-23(24)26(19)31-27)6-5-11-32-9-3-4-10-32/h7-8,12,14-17H,3-6,9-11,13H2,1-2H3,(H,30,33)(H,28,29,31)
InChIKeySKNHHAKKRAILKQ-UHFFFAOYSA-N
XLogP4.43
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-Hydroxy-4-methoxyanilino)-5,7-dihydro-6H-pyrimido[5,4-d]-[1]benzazepin-6-one
CID 16730105
3-(2-aminoquinazolin-6-yl)-1-(3-methoxyphenyl)-4-methylpyridin-2(1H)-one
CID 24879310
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
2-(3,4-Dimethoxyanilino)-9-fluoro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 56946482
2-(3,4-Dimethoxy-phenylamino)-9-methyl-5H,7H-benzo[b]pyrimido[4,5-d]azepin-6-one
CID 56946483
2-(3,4-Dimethoxy-phenylamino)-6-oxo-6,7-dihydro-5H-benzo[b]pyrimido[4,5-d]azepine-9-carbonitrile
CID 56946484
2-(3,4-Dimethoxyanilino)-9-ethyl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 56946485
9-Chloro-2-(3-methoxy-phenylamino)-5H,7H-benzo[b]pyrimido[4,5-d]azepin-6-one
CID 56946582
9-Chloro-2-(3,5-dimethoxy-phenylamino)-5H,7H-benzo[b]pyrimido[4,5-d]azepin-6-one
CID 56946584
(3S)-1-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 57326706

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxyanilino)-10-(3-pyrrolidin-1-ylpropyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The IUPAC name of 2-(3,5-dimethoxyanilino)-10-(3-pyrrolidin-1-ylpropyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (CID 59851393) is 2-(3,5-dimethoxyanilino)-10-(3-pyrrolidin-1-ylpropyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.
What is the SMILES notation for 2-(3,5-dimethoxyanilino)-10-(3-pyrrolidin-1-ylpropyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The canonical SMILES for 2-(3,5-dimethoxyanilino)-10-(3-pyrrolidin-1-ylpropyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is COc1cc(Nc2ncc3c(n2)-c2cc(CCCN4CCCC4)ccc2NC(=O)C3)cc(OC)c1.
What is the InChIKey of 2-(3,5-dimethoxyanilino)-10-(3-pyrrolidin-1-ylpropyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The InChIKey is SKNHHAKKRAILKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-34-21-14-20(15-22(16-21)35-2)29-27-28-17-19-13-25(33)30-24-8-7-18(12-23(24)26(19)31-27)6-5-11-32-9-3-4-10-32/h7-8,12,14-17H,3-6,9-11,13H2,1-2H3,(H,30,33)(H,28,29,31).
What are the key properties of 2-(3,5-dimethoxyanilino)-10-(3-pyrrolidin-1-ylpropyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
2-(3,5-dimethoxyanilino)-10-(3-pyrrolidin-1-ylpropyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one has a molecular weight of 473.58 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxyanilino)-10-(3-pyrrolidin-1-ylpropyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is sourced from PubChem (CID 59851393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).