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

C28H26Cl3N5O2 — CID 177344673

IUPAC2-chloro-N-[2-(3,4-dichlorophenyl)-4-(methylamino)quinazolin-7-yl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide
SMILESCNc1nc(-c2ccc(Cl)c(Cl)c2)nc2cc(NC(=O)c3cc(CNC(=O)C(C)(C)C)ccc3Cl)ccc12
InChIInChI=1S/C28H26Cl3N5O2/c1-28(2,3)27(38)33-14-15-5-9-20(29)19(11-15)26(37)34-17-7-8-18-23(13-17)35-24(36-25(18)32-4)16-6-10-21(30)22(31)12-16/h5-13H,14H2,1-4H3,(H,33,38)(H,34,37)(H,32,35,36)
InChIKeyIUSWQBSFGPZKGE-UHFFFAOYSA-N
MW570.91 g/mol
LogP7.21
Rot. Bonds6

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

2-chloro-N-[2-(3,4-dichlorophenyl)-4-(methylamino)quinazolin-7-yl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide (PubChem CID 177344673) has the molecular formula C28H26Cl3N5O2 and a molecular weight of 570.91 g/mol. Its IUPAC name is 2-chloro-N-[2-(3,4-dichlorophenyl)-4-(methylamino)quinazolin-7-yl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(3,4-dichlorophenyl)-4-(methylamino)quinazolin-7-yl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide
PubChem CID177344673
Molecular FormulaC28H26Cl3N5O2
Molecular Weight570.91 g/mol
Exact Mass569.12
IUPAC Name2-chloro-N-[2-(3,4-dichlorophenyl)-4-(methylamino)quinazolin-7-yl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide
SMILESCNc1nc(-c2ccc(Cl)c(Cl)c2)nc2cc(NC(=O)c3cc(CNC(=O)C(C)(C)C)ccc3Cl)ccc12
InChIInChI=1S/C28H26Cl3N5O2/c1-28(2,3)27(38)33-14-15-5-9-20(29)19(11-15)26(37)34-17-7-8-18-23(13-17)35-24(36-25(18)32-4)16-6-10-21(30)22(31)12-16/h5-13H,14H2,1-4H3,(H,33,38)(H,34,37)(H,32,35,36)
InChIKeyIUSWQBSFGPZKGE-UHFFFAOYSA-N
XLogP7.21
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.91
LogP ≤ 57.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[2-(6-methoxy-3-pyridinyl)-4-(methylamino)quinazolin-7-yl]benzamide
CID 177344655
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
2-chloro-N-[4-(methylamino)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]-5-[(3,3,3-trifluoropropanoylamino)methyl]benzamide
CID 177344641
5-[(2,2-dimethylpropanoylamino)methyl]-N-[4-(methylamino)-2-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]-2-(trifluoromethyl)benzamide
CID 177344715
2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]-N-[2-(4-fluorophenyl)-4-(methylamino)quinazolin-7-yl]benzamide
CID 177344807
2-chloro-5-[(3,3-dimethylbutanoylamino)methyl]-N-[4-(methylamino)-2-(2-methylphenyl)quinazolin-7-yl]benzamide
CID 177344824
2-chloro-5-[[(2-methoxyacetyl)amino]methyl]-N-[4-(methylamino)-2-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]benzamide
CID 177344937
2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]-N-[4-(methylamino)-2-[3-(trifluoromethoxy)phenyl]quinazolin-7-yl]benzamide
CID 177344777
5-(aminomethyl)-2-chloro-N-[4-(methylamino)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]benzamide
CID 177344616
2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]-N-[4-(methylamino)-2-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]benzamide
CID 177344804
N-[4-(azetidin-1-yl)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]-2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzamide
CID 177344831

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(3,4-dichlorophenyl)-4-(methylamino)quinazolin-7-yl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide?
The IUPAC name of 2-chloro-N-[2-(3,4-dichlorophenyl)-4-(methylamino)quinazolin-7-yl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide (CID 177344673) is 2-chloro-N-[2-(3,4-dichlorophenyl)-4-(methylamino)quinazolin-7-yl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-(3,4-dichlorophenyl)-4-(methylamino)quinazolin-7-yl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide?
The canonical SMILES for 2-chloro-N-[2-(3,4-dichlorophenyl)-4-(methylamino)quinazolin-7-yl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide is CNc1nc(-c2ccc(Cl)c(Cl)c2)nc2cc(NC(=O)c3cc(CNC(=O)C(C)(C)C)ccc3Cl)ccc12.
What is the InChIKey of 2-chloro-N-[2-(3,4-dichlorophenyl)-4-(methylamino)quinazolin-7-yl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide?
The InChIKey is IUSWQBSFGPZKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl3N5O2/c1-28(2,3)27(38)33-14-15-5-9-20(29)19(11-15)26(37)34-17-7-8-18-23(13-17)35-24(36-25(18)32-4)16-6-10-21(30)22(31)12-16/h5-13H,14H2,1-4H3,(H,33,38)(H,34,37)(H,32,35,36).
What are the key properties of 2-chloro-N-[2-(3,4-dichlorophenyl)-4-(methylamino)quinazolin-7-yl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide?
2-chloro-N-[2-(3,4-dichlorophenyl)-4-(methylamino)quinazolin-7-yl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide has a molecular weight of 570.91 g/mol, XLogP of 7.21, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(3,4-dichlorophenyl)-4-(methylamino)quinazolin-7-yl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide is sourced from PubChem (CID 177344673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).