2-[[6-chloro-2-(2,3-dihydropyridin-5-yl)quinazolin-4-yl]amino]-N-cycloheptylbenzamide

C27H28ClN5O — CID 123564998

IUPAC2-[[6-chloro-2-(2,3-dihydropyridin-5-yl)quinazolin-4-yl]amino]-N-cycloheptylbenzamide
SMILESO=C(NC1CCCCCC1)c1ccccc1Nc1nc(C2=CCCN=C2)nc2ccc(Cl)cc12
InChIInChI=1S/C27H28ClN5O/c28-19-13-14-24-22(16-19)26(33-25(31-24)18-8-7-15-29-17-18)32-23-12-6-5-11-21(23)27(34)30-20-9-3-1-2-4-10-20/h5-6,8,11-14,16-17,20H,1-4,7,9-10,15H2,(H,30,34)(H,31,32,33)
InChIKeyZHGTWMXSUWXGKT-UHFFFAOYSA-N
MW474.01 g/mol
LogP6.34
Rot. Bonds5

About 2-[[6-chloro-2-(2,3-dihydropyridin-5-yl)quinazolin-4-yl]amino]-N-cycloheptylbenzamide

2-[[6-chloro-2-(2,3-dihydropyridin-5-yl)quinazolin-4-yl]amino]-N-cycloheptylbenzamide (PubChem CID 123564998) has the molecular formula C27H28ClN5O and a molecular weight of 474.01 g/mol. Its IUPAC name is 2-[[6-chloro-2-(2,3-dihydropyridin-5-yl)quinazolin-4-yl]amino]-N-cycloheptylbenzamide.

Molecular Properties

Compound Name2-[[6-chloro-2-(2,3-dihydropyridin-5-yl)quinazolin-4-yl]amino]-N-cycloheptylbenzamide
PubChem CID123564998
Molecular FormulaC27H28ClN5O
Molecular Weight474.01 g/mol
Exact Mass473.20
IUPAC Name2-[[6-chloro-2-(2,3-dihydropyridin-5-yl)quinazolin-4-yl]amino]-N-cycloheptylbenzamide
SMILESO=C(NC1CCCCCC1)c1ccccc1Nc1nc(C2=CCCN=C2)nc2ccc(Cl)cc12
InChIInChI=1S/C27H28ClN5O/c28-19-13-14-24-22(16-19)26(33-25(31-24)18-8-7-15-29-17-18)32-23-12-6-5-11-21(23)27(34)30-20-9-3-1-2-4-10-20/h5-6,8,11-14,16-17,20H,1-4,7,9-10,15H2,(H,30,34)(H,31,32,33)
InChIKeyZHGTWMXSUWXGKT-UHFFFAOYSA-N
XLogP6.34
TPSA79.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.01
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(6-chloro-2-pyridin-3-ylquinazolin-4-yl)amino]-N-cyclopropylbenzamide
CID 71181047
N-cyclooctyl-2-(naphthalen-1-ylamino)benzamide
CID 17385247
2-[(6-chloro-2-pyridin-3-ylquinazolin-4-yl)amino]-N-phenylbenzamide
CID 71181011
2-[(4-chlorobenzoyl)carbamothioylamino]-N-cyclohexylbenzamide
CID 1015644
2-[(6-chloro-2-pyridin-3-ylquinazolin-4-yl)amino]-N-propylbenzamide
CID 71180520
2-(4-chlorobenzoyl)-N-cycloheptylbenzamide
CID 11841438
N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-(methylamino)benzamide
CID 163266948
5-chloro-N-cyclohexyl-2-methylbenzamide
CID 83407385
5-chloro-N-cycloheptyl-2-fluorobenzamide
CID 9082182
2-(4-chlorobenzoyl)-N-cyclopentylbenzamide
CID 11841269
5-chloro-N-cyclohexyl-2-hydrazinylbenzamide
CID 62237687
2-chloro-N-cyclopentylbenzamide
CID 669043

Frequently Asked Questions

What is the IUPAC name of 2-[[6-chloro-2-(2,3-dihydropyridin-5-yl)quinazolin-4-yl]amino]-N-cycloheptylbenzamide?
The IUPAC name of 2-[[6-chloro-2-(2,3-dihydropyridin-5-yl)quinazolin-4-yl]amino]-N-cycloheptylbenzamide (CID 123564998) is 2-[[6-chloro-2-(2,3-dihydropyridin-5-yl)quinazolin-4-yl]amino]-N-cycloheptylbenzamide.
What is the SMILES notation for 2-[[6-chloro-2-(2,3-dihydropyridin-5-yl)quinazolin-4-yl]amino]-N-cycloheptylbenzamide?
The canonical SMILES for 2-[[6-chloro-2-(2,3-dihydropyridin-5-yl)quinazolin-4-yl]amino]-N-cycloheptylbenzamide is O=C(NC1CCCCCC1)c1ccccc1Nc1nc(C2=CCCN=C2)nc2ccc(Cl)cc12.
What is the InChIKey of 2-[[6-chloro-2-(2,3-dihydropyridin-5-yl)quinazolin-4-yl]amino]-N-cycloheptylbenzamide?
The InChIKey is ZHGTWMXSUWXGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O/c28-19-13-14-24-22(16-19)26(33-25(31-24)18-8-7-15-29-17-18)32-23-12-6-5-11-21(23)27(34)30-20-9-3-1-2-4-10-20/h5-6,8,11-14,16-17,20H,1-4,7,9-10,15H2,(H,30,34)(H,31,32,33).
What are the key properties of 2-[[6-chloro-2-(2,3-dihydropyridin-5-yl)quinazolin-4-yl]amino]-N-cycloheptylbenzamide?
2-[[6-chloro-2-(2,3-dihydropyridin-5-yl)quinazolin-4-yl]amino]-N-cycloheptylbenzamide has a molecular weight of 474.01 g/mol, XLogP of 6.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-chloro-2-(2,3-dihydropyridin-5-yl)quinazolin-4-yl]amino]-N-cycloheptylbenzamide is sourced from PubChem (CID 123564998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).