4-[[(1R)-1-[3-[(4-chloro-3-methylbenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide

C25H22ClN5O2 — CID 46869183

IUPAC4-[[(1R)-1-[3-[(4-chloro-3-methylbenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
SMILESCc1cc(C(=O)Nc2cccc([C@@H](C)Nc3ncnc4c(C(N)=O)cccc34)c2)ccc1Cl
InChIInChI=1S/C25H22ClN5O2/c1-14-11-17(9-10-21(14)26)25(33)31-18-6-3-5-16(12-18)15(2)30-24-20-8-4-7-19(23(27)32)22(20)28-13-29-24/h3-13,15H,1-2H3,(H2,27,32)(H,31,33)(H,28,29,30)/t15-/m1/s1
InChIKeyCVCLGNCOASWGPB-OAHLLOKOSA-N
MW459.94 g/mol
LogP5.12
Rot. Bonds6

About 4-[[(1R)-1-[3-[(4-chloro-3-methylbenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide

4-[[(1R)-1-[3-[(4-chloro-3-methylbenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide (PubChem CID 46869183) has the molecular formula C25H22ClN5O2 and a molecular weight of 459.94 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-[(4-chloro-3-methylbenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[(1R)-1-[3-[(4-chloro-3-methylbenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
PubChem CID46869183
Molecular FormulaC25H22ClN5O2
Molecular Weight459.94 g/mol
Exact Mass459.15
IUPAC Name4-[[(1R)-1-[3-[(4-chloro-3-methylbenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
SMILESCc1cc(C(=O)Nc2cccc([C@@H](C)Nc3ncnc4c(C(N)=O)cccc34)c2)ccc1Cl
InChIInChI=1S/C25H22ClN5O2/c1-14-11-17(9-10-21(14)26)25(33)31-18-6-3-5-16(12-18)15(2)30-24-20-8-4-7-19(23(27)32)22(20)28-13-29-24/h3-13,15H,1-2H3,(H2,27,32)(H,31,33)(H,28,29,30)/t15-/m1/s1
InChIKeyCVCLGNCOASWGPB-OAHLLOKOSA-N
XLogP5.12
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.94
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[(1R)-1-[3-[(4-chloro-3-methylbenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide with MolForge

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Related Compounds

M-2698
CID 89808643
4-{[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino}quinazoline-8-carboxamide
CID 66763327
N-{4-[(2-carbamimidamidocyclohexyl)amino]-6-methylquinazolin-2-yl}-4-chlorobenzamide
CID 17864714
N-(4-{[(1S,2R)-2-carbamimidamidocyclohexyl]amino}-6-methylquinazolin-2-yl)-4-chlorobenzamide
CID 25190636
3-(2-aminoquinazolin-6-yl)-4-chloro-N-(3-(trifluoromethyl)-phenyl)benzamide
CID 11683692
N-(4-chloro-3-(trifluoromethyl)phenyl)-4-methyl-3-(2-(methylamino)quinazolin-6-yl)benzamide
CID 16086102
4-((S)-2-Amino-1-phenyl-ethylamino)-quinazoline-8-carboxylic acid amide
CID 46869309
4-[[(1S)-2-(dimethylamino)-1-phenylethyl]amino]quinazoline-8-carboxamide
CID 46869910
4-[[1-(3-Fluorophenyl)-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide
CID 66762174
(S)-2-(1-(6-amino-5-(phenylethynyl)pyrimidin-4-ylamino)ethyl)-5-chloro-3-phenylquinazolin-4(3H)-one
CID 86723627
N-{2-[(3-Chlorophenyl)amino]-4-methylquinolin-6-YL}pyridine-3-carboxamide
CID 16021397
N-(4-{[(1R,2S)-2-carbamimidamidocyclohexyl]amino}-6-methylquinazolin-2-yl)-4-chlorobenzamide
CID 25190637

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-[(4-chloro-3-methylbenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[(1R)-1-[3-[(4-chloro-3-methylbenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide (CID 46869183) is 4-[[(1R)-1-[3-[(4-chloro-3-methylbenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[(1R)-1-[3-[(4-chloro-3-methylbenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[(1R)-1-[3-[(4-chloro-3-methylbenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide is Cc1cc(C(=O)Nc2cccc([C@@H](C)Nc3ncnc4c(C(N)=O)cccc34)c2)ccc1Cl.
What is the InChIKey of 4-[[(1R)-1-[3-[(4-chloro-3-methylbenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide?
The InChIKey is CVCLGNCOASWGPB-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H22ClN5O2/c1-14-11-17(9-10-21(14)26)25(33)31-18-6-3-5-16(12-18)15(2)30-24-20-8-4-7-19(23(27)32)22(20)28-13-29-24/h3-13,15H,1-2H3,(H2,27,32)(H,31,33)(H,28,29,30)/t15-/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-[(4-chloro-3-methylbenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide?
4-[[(1R)-1-[3-[(4-chloro-3-methylbenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide has a molecular weight of 459.94 g/mol, XLogP of 5.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[3-[(4-chloro-3-methylbenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide is sourced from PubChem (CID 46869183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).