2-(4-chloroanilino)-9-(3-pyrrolidin-1-ylprop-1-ynyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

C25H22ClN5O — CID 59851931

IUPAC2-(4-chloroanilino)-9-(3-pyrrolidin-1-ylprop-1-ynyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESO=C1Cc2cnc(Nc3ccc(Cl)cc3)nc2-c2ccc(C#CCN3CCCC3)cc2N1
InChIInChI=1S/C25H22ClN5O/c26-19-6-8-20(9-7-19)28-25-27-16-18-15-23(32)29-22-14-17(5-10-21(22)24(18)30-25)4-3-13-31-11-1-2-12-31/h5-10,14,16H,1-2,11-13,15H2,(H,29,32)(H,27,28,30)
InChIKeyGQTSPFCOCIZQNR-UHFFFAOYSA-N
MW443.94 g/mol
LogP4.48
Rot. Bonds3

About 2-(4-chloroanilino)-9-(3-pyrrolidin-1-ylprop-1-ynyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

2-(4-chloroanilino)-9-(3-pyrrolidin-1-ylprop-1-ynyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (PubChem CID 59851931) has the molecular formula C25H22ClN5O and a molecular weight of 443.94 g/mol. Its IUPAC name is 2-(4-chloroanilino)-9-(3-pyrrolidin-1-ylprop-1-ynyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

Molecular Properties

Compound Name2-(4-chloroanilino)-9-(3-pyrrolidin-1-ylprop-1-ynyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
PubChem CID59851931
Molecular FormulaC25H22ClN5O
Molecular Weight443.94 g/mol
Exact Mass443.15
IUPAC Name2-(4-chloroanilino)-9-(3-pyrrolidin-1-ylprop-1-ynyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESO=C1Cc2cnc(Nc3ccc(Cl)cc3)nc2-c2ccc(C#CCN3CCCC3)cc2N1
InChIInChI=1S/C25H22ClN5O/c26-19-6-8-20(9-7-19)28-25-27-16-18-15-23(32)29-22-14-17(5-10-21(22)24(18)30-25)4-3-13-31-11-1-2-12-31/h5-10,14,16H,1-2,11-13,15H2,(H,29,32)(H,27,28,30)
InChIKeyGQTSPFCOCIZQNR-UHFFFAOYSA-N
XLogP4.48
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.94
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3-aminoprop-1-ynyl)anilino]-9-chloro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851451
4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(2-piperidin-1-ylethyl)benzamide
CID 59851112
4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 58146073
9-(3-aminoprop-1-ynyl)-2-(3,4-dimethoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;hydrochloride
CID 66935263
4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(4-piperidin-1-ylphenyl)benzamide
CID 59851848
2-[4-(furan-3-yl)anilino]-9-(3-pyrrolidin-1-ylpropyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851738
4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-propan-2-ylbenzamide
CID 59851727
9-chloro-2-[4-(2-ethylpyrrolidine-1-carbonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851278
9-chloro-2-[4-(trifluoromethoxy)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851207
9-chloro-2-(3-iodoanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851283
4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide
CID 59851944
9-chloro-2-[[5-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 68520221

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)-9-(3-pyrrolidin-1-ylprop-1-ynyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The IUPAC name of 2-(4-chloroanilino)-9-(3-pyrrolidin-1-ylprop-1-ynyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (CID 59851931) is 2-(4-chloroanilino)-9-(3-pyrrolidin-1-ylprop-1-ynyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.
What is the SMILES notation for 2-(4-chloroanilino)-9-(3-pyrrolidin-1-ylprop-1-ynyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The canonical SMILES for 2-(4-chloroanilino)-9-(3-pyrrolidin-1-ylprop-1-ynyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is O=C1Cc2cnc(Nc3ccc(Cl)cc3)nc2-c2ccc(C#CCN3CCCC3)cc2N1.
What is the InChIKey of 2-(4-chloroanilino)-9-(3-pyrrolidin-1-ylprop-1-ynyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The InChIKey is GQTSPFCOCIZQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O/c26-19-6-8-20(9-7-19)28-25-27-16-18-15-23(32)29-22-14-17(5-10-21(22)24(18)30-25)4-3-13-31-11-1-2-12-31/h5-10,14,16H,1-2,11-13,15H2,(H,29,32)(H,27,28,30).
What are the key properties of 2-(4-chloroanilino)-9-(3-pyrrolidin-1-ylprop-1-ynyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
2-(4-chloroanilino)-9-(3-pyrrolidin-1-ylprop-1-ynyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one has a molecular weight of 443.94 g/mol, XLogP of 4.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)-9-(3-pyrrolidin-1-ylprop-1-ynyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is sourced from PubChem (CID 59851931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).