4-chloro-N-methoxy-3-[2-[[2-(prop-2-ynoylamino)cyclopentyl]amino]quinazolin-6-yl]benzamide

C24H22ClN5O3 — CID 123700640

IUPAC4-chloro-N-methoxy-3-[2-[[2-(prop-2-ynoylamino)cyclopentyl]amino]quinazolin-6-yl]benzamide
SMILESC#CC(=O)NC1CCCC1Nc1ncc2cc(-c3cc(C(=O)NOC)ccc3Cl)ccc2n1
InChIInChI=1S/C24H22ClN5O3/c1-3-22(31)27-20-5-4-6-21(20)29-24-26-13-16-11-14(8-10-19(16)28-24)17-12-15(7-9-18(17)25)23(32)30-33-2/h1,7-13,20-21H,4-6H2,2H3,(H,27,31)(H,30,32)(H,26,28,29)
InChIKeyCGQBQGXABPEZOI-UHFFFAOYSA-N
MW463.93 g/mol
LogP3.32
Rot. Bonds6

About 4-chloro-N-methoxy-3-[2-[[2-(prop-2-ynoylamino)cyclopentyl]amino]quinazolin-6-yl]benzamide

4-chloro-N-methoxy-3-[2-[[2-(prop-2-ynoylamino)cyclopentyl]amino]quinazolin-6-yl]benzamide (PubChem CID 123700640) has the molecular formula C24H22ClN5O3 and a molecular weight of 463.93 g/mol. Its IUPAC name is 4-chloro-N-methoxy-3-[2-[[2-(prop-2-ynoylamino)cyclopentyl]amino]quinazolin-6-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-methoxy-3-[2-[[2-(prop-2-ynoylamino)cyclopentyl]amino]quinazolin-6-yl]benzamide
PubChem CID123700640
Molecular FormulaC24H22ClN5O3
Molecular Weight463.93 g/mol
Exact Mass463.14
IUPAC Name4-chloro-N-methoxy-3-[2-[[2-(prop-2-ynoylamino)cyclopentyl]amino]quinazolin-6-yl]benzamide
SMILESC#CC(=O)NC1CCCC1Nc1ncc2cc(-c3cc(C(=O)NOC)ccc3Cl)ccc2n1
InChIInChI=1S/C24H22ClN5O3/c1-3-22(31)27-20-5-4-6-21(20)29-24-26-13-16-11-14(8-10-19(16)28-24)17-12-15(7-9-18(17)25)23(32)30-33-2/h1,7-13,20-21H,4-6H2,2H3,(H,27,31)(H,30,32)(H,26,28,29)
InChIKeyCGQBQGXABPEZOI-UHFFFAOYSA-N
XLogP3.32
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.93
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-chloro-N-methoxy-3-[2-[[2-(prop-2-ynoylamino)cyclopentyl]amino]quinazolin-6-yl]benzamide with MolForge

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Related Compounds

N-[(1R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide
CID 118036427
N-[(1S,2R)-2-[[6-[5-(dimethylsulfamoyl)-2-methylphenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide
CID 118041400
N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methoxyquinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide
CID 123610363
N-[(1S,2R)-2-[[6-[2-chloro-5-(2-cyclopropylacetyl)phenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide;N-[(1S,2R)-2-[[6-[2-chloro-5-(2-methoxyacetyl)phenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide;N-[(1S,2R)-2-[[6-[3-(2-cyclopropylacetyl)-5-methoxyphenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide;N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclobutyl]prop-2-enamide;N-[2-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]amino]cyclobutyl]prop-2-ynamide
CID 158378833
[(1S,2R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]carbamic acid
CID 118036580
4-[[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]quinazolin-2-yl]amino]piperidine-1-carboxylic acid
CID 71268473
methyl (1S)-3-amino-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclopentane-1-carboxylate
CID 118048977
3-(2-aminoquinazolin-6-yl)-N-cyclopropyl-4-methoxybenzamide
CID 58829959
N-cyclopropyl-4-methyl-3-[2-[2-(propan-2-ylamino)ethylamino]quinazolin-6-yl]benzamide
CID 58829322
1-[(1R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclohexyl]but-3-en-2-one;(1S)-2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]cyclohexane-1,2-diamine;prop-2-enoyl chloride
CID 158763015
N-cyclopropyl-4-methyl-3-[2-[(1-methylpyrrolidin-2-yl)methylamino]quinazolin-6-yl]benzamide
CID 69461402
(1R)-3-amino-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-N,N-dimethylcyclopentane-1-carboxamide
CID 118041472

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-methoxy-3-[2-[[2-(prop-2-ynoylamino)cyclopentyl]amino]quinazolin-6-yl]benzamide?
The IUPAC name of 4-chloro-N-methoxy-3-[2-[[2-(prop-2-ynoylamino)cyclopentyl]amino]quinazolin-6-yl]benzamide (CID 123700640) is 4-chloro-N-methoxy-3-[2-[[2-(prop-2-ynoylamino)cyclopentyl]amino]quinazolin-6-yl]benzamide.
What is the SMILES notation for 4-chloro-N-methoxy-3-[2-[[2-(prop-2-ynoylamino)cyclopentyl]amino]quinazolin-6-yl]benzamide?
The canonical SMILES for 4-chloro-N-methoxy-3-[2-[[2-(prop-2-ynoylamino)cyclopentyl]amino]quinazolin-6-yl]benzamide is C#CC(=O)NC1CCCC1Nc1ncc2cc(-c3cc(C(=O)NOC)ccc3Cl)ccc2n1.
What is the InChIKey of 4-chloro-N-methoxy-3-[2-[[2-(prop-2-ynoylamino)cyclopentyl]amino]quinazolin-6-yl]benzamide?
The InChIKey is CGQBQGXABPEZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O3/c1-3-22(31)27-20-5-4-6-21(20)29-24-26-13-16-11-14(8-10-19(16)28-24)17-12-15(7-9-18(17)25)23(32)30-33-2/h1,7-13,20-21H,4-6H2,2H3,(H,27,31)(H,30,32)(H,26,28,29).
What are the key properties of 4-chloro-N-methoxy-3-[2-[[2-(prop-2-ynoylamino)cyclopentyl]amino]quinazolin-6-yl]benzamide?
4-chloro-N-methoxy-3-[2-[[2-(prop-2-ynoylamino)cyclopentyl]amino]quinazolin-6-yl]benzamide has a molecular weight of 463.93 g/mol, XLogP of 3.32, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methoxy-3-[2-[[2-(prop-2-ynoylamino)cyclopentyl]amino]quinazolin-6-yl]benzamide is sourced from PubChem (CID 123700640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).