2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[2-(6-methoxy-3-pyridinyl)-4-(methylamino)quinazolin-7-yl]benzamide

C28H29ClN6O3 — CID 177344655

IUPAC2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[2-(6-methoxy-3-pyridinyl)-4-(methylamino)quinazolin-7-yl]benzamide
SMILESCNc1nc(-c2ccc(OC)nc2)nc2cc(NC(=O)c3cc(CNC(=O)C(C)(C)C)ccc3Cl)ccc12
InChIInChI=1S/C28H29ClN6O3/c1-28(2,3)27(37)32-14-16-6-10-21(29)20(12-16)26(36)33-18-8-9-19-22(13-18)34-24(35-25(19)30-4)17-7-11-23(38-5)31-15-17/h6-13,15H,14H2,1-5H3,(H,32,37)(H,33,36)(H,30,34,35)
InChIKeyQSVVSJXTOJZJCE-UHFFFAOYSA-N
MW533.03 g/mol
LogP5.31
Rot. Bonds7

About 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[2-(6-methoxy-3-pyridinyl)-4-(methylamino)quinazolin-7-yl]benzamide

2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[2-(6-methoxy-3-pyridinyl)-4-(methylamino)quinazolin-7-yl]benzamide (PubChem CID 177344655) has the molecular formula C28H29ClN6O3 and a molecular weight of 533.03 g/mol. Its IUPAC name is 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[2-(6-methoxy-3-pyridinyl)-4-(methylamino)quinazolin-7-yl]benzamide.

Molecular Properties

Compound Name2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[2-(6-methoxy-3-pyridinyl)-4-(methylamino)quinazolin-7-yl]benzamide
PubChem CID177344655
Molecular FormulaC28H29ClN6O3
Molecular Weight533.03 g/mol
Exact Mass532.20
IUPAC Name2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[2-(6-methoxy-3-pyridinyl)-4-(methylamino)quinazolin-7-yl]benzamide
SMILESCNc1nc(-c2ccc(OC)nc2)nc2cc(NC(=O)c3cc(CNC(=O)C(C)(C)C)ccc3Cl)ccc12
InChIInChI=1S/C28H29ClN6O3/c1-28(2,3)27(37)32-14-16-6-10-21(29)20(12-16)26(36)33-18-8-9-19-22(13-18)34-24(35-25(19)30-4)17-7-11-23(38-5)31-15-17/h6-13,15H,14H2,1-5H3,(H,32,37)(H,33,36)(H,30,34,35)
InChIKeyQSVVSJXTOJZJCE-UHFFFAOYSA-N
XLogP5.31
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.03
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[2-(6-methoxy-3-pyridinyl)-4-(methylamino)quinazolin-7-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-N-[2-(3,4-dichlorophenyl)-4-(methylamino)quinazolin-7-yl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide
CID 177344673
2-chloro-5-[[(2-methoxyacetyl)amino]methyl]-N-[4-(methylamino)-2-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]benzamide
CID 177344937
2-chloro-5-[(3,3-dimethylbutanoylamino)methyl]-N-[4-(methylamino)-2-phenylquinazolin-7-yl]benzamide
CID 177344929
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(methylamino)quinazolin-7-yl]benzamide;hydrochloride
CID 177344918
5-[(2,2-dimethylpropanoylamino)methyl]-N-[4-(methylamino)-2-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]-2-(trifluoromethyl)benzamide
CID 177344715
2-chloro-5-[(3,3-dimethylbutanoylamino)methyl]-N-[4-(methylamino)-2-(2-methylphenyl)quinazolin-7-yl]benzamide
CID 177344824
2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]-N-[4-(methylamino)-2-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]benzamide
CID 177344804
2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]-N-[2-(4-fluorophenyl)-4-(methylamino)quinazolin-7-yl]benzamide
CID 177344807
2-chloro-N-[4-(methylamino)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]-5-[(3,3,3-trifluoropropanoylamino)methyl]benzamide
CID 177344641
2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]-N-[4-(methylamino)-2-[3-(trifluoromethoxy)phenyl]quinazolin-7-yl]benzamide
CID 177344777
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[4-(3-methoxyazetidin-1-yl)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]benzamide;hydrochloride
CID 177344920
5-(aminomethyl)-2-chloro-N-[4-(methylamino)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]benzamide
CID 177344616

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[2-(6-methoxy-3-pyridinyl)-4-(methylamino)quinazolin-7-yl]benzamide?
The IUPAC name of 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[2-(6-methoxy-3-pyridinyl)-4-(methylamino)quinazolin-7-yl]benzamide (CID 177344655) is 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[2-(6-methoxy-3-pyridinyl)-4-(methylamino)quinazolin-7-yl]benzamide.
What is the SMILES notation for 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[2-(6-methoxy-3-pyridinyl)-4-(methylamino)quinazolin-7-yl]benzamide?
The canonical SMILES for 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[2-(6-methoxy-3-pyridinyl)-4-(methylamino)quinazolin-7-yl]benzamide is CNc1nc(-c2ccc(OC)nc2)nc2cc(NC(=O)c3cc(CNC(=O)C(C)(C)C)ccc3Cl)ccc12.
What is the InChIKey of 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[2-(6-methoxy-3-pyridinyl)-4-(methylamino)quinazolin-7-yl]benzamide?
The InChIKey is QSVVSJXTOJZJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN6O3/c1-28(2,3)27(37)32-14-16-6-10-21(29)20(12-16)26(36)33-18-8-9-19-22(13-18)34-24(35-25(19)30-4)17-7-11-23(38-5)31-15-17/h6-13,15H,14H2,1-5H3,(H,32,37)(H,33,36)(H,30,34,35).
What are the key properties of 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[2-(6-methoxy-3-pyridinyl)-4-(methylamino)quinazolin-7-yl]benzamide?
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[2-(6-methoxy-3-pyridinyl)-4-(methylamino)quinazolin-7-yl]benzamide has a molecular weight of 533.03 g/mol, XLogP of 5.31, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[2-(6-methoxy-3-pyridinyl)-4-(methylamino)quinazolin-7-yl]benzamide is sourced from PubChem (CID 177344655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).