1-[4-[[6-(3,4-dimethoxyphenyl)quinazolin-4-yl]amino]phenyl]-N,N,5-trimethyl-1,2,4-triazole-3-carboxamide

C28H27N7O3 — CID 23725403

IUPAC1-[4-[[6-(3,4-dimethoxyphenyl)quinazolin-4-yl]amino]phenyl]-N,N,5-trimethyl-1,2,4-triazole-3-carboxamide
SMILESCOc1ccc(-c2ccc3ncnc(Nc4ccc(-n5nc(C(=O)N(C)C)nc5C)cc4)c3c2)cc1OC
InChIInChI=1S/C28H27N7O3/c1-17-31-27(28(36)34(2)3)33-35(17)21-10-8-20(9-11-21)32-26-22-14-18(6-12-23(22)29-16-30-26)19-7-13-24(37-4)25(15-19)38-5/h6-16H,1-5H3,(H,29,30,32)
InChIKeyLYGHZHGLYRCFHG-UHFFFAOYSA-N
MW509.57 g/mol
LogP4.65
Rot. Bonds7

About 1-[4-[[6-(3,4-dimethoxyphenyl)quinazolin-4-yl]amino]phenyl]-N,N,5-trimethyl-1,2,4-triazole-3-carboxamide

1-[4-[[6-(3,4-dimethoxyphenyl)quinazolin-4-yl]amino]phenyl]-N,N,5-trimethyl-1,2,4-triazole-3-carboxamide (PubChem CID 23725403) has the molecular formula C28H27N7O3 and a molecular weight of 509.57 g/mol. Its IUPAC name is 1-[4-[[6-(3,4-dimethoxyphenyl)quinazolin-4-yl]amino]phenyl]-N,N,5-trimethyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-[4-[[6-(3,4-dimethoxyphenyl)quinazolin-4-yl]amino]phenyl]-N,N,5-trimethyl-1,2,4-triazole-3-carboxamide
PubChem CID23725403
Molecular FormulaC28H27N7O3
Molecular Weight509.57 g/mol
Exact Mass509.22
IUPAC Name1-[4-[[6-(3,4-dimethoxyphenyl)quinazolin-4-yl]amino]phenyl]-N,N,5-trimethyl-1,2,4-triazole-3-carboxamide
SMILESCOc1ccc(-c2ccc3ncnc(Nc4ccc(-n5nc(C(=O)N(C)C)nc5C)cc4)c3c2)cc1OC
InChIInChI=1S/C28H27N7O3/c1-17-31-27(28(36)34(2)3)33-35(17)21-10-8-20(9-11-21)32-26-22-14-18(6-12-23(22)29-16-30-26)19-7-13-24(37-4)25(15-19)38-5/h6-16H,1-5H3,(H,29,30,32)
InChIKeyLYGHZHGLYRCFHG-UHFFFAOYSA-N
XLogP4.65
TPSA107.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.57
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[4-(4-anilinoquinazolin-6-yl)-2-methoxyphenyl] 2-phenylacetate
CID 161446124
6-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-N-(4-morpholin-4-ylphenyl)quinazolin-4-amine
CID 69248088
6-(2-methoxyphenyl)-N-phenylquinazolin-4-amine
CID 3235342
1-(3-acetylphenyl)-3-[4-(3,4-dimethoxyanilino)quinazolin-6-yl]urea
CID 44569793
ethyl N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]carbamate
CID 54587267
N-[(3,4-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 9404180
6-methyl-N-(4-methylphenyl)quinazolin-4-amine
CID 5328827
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 17052353
N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenyl]acetamide
CID 90667704
tert-butyl N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]carbamate
CID 171419898
N,6-diphenylquinazolin-4-amine
CID 86766666
5-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]-1,3-benzothiazol-6-yl]-2-methoxybenzamide
CID 87889506

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-(3,4-dimethoxyphenyl)quinazolin-4-yl]amino]phenyl]-N,N,5-trimethyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-[4-[[6-(3,4-dimethoxyphenyl)quinazolin-4-yl]amino]phenyl]-N,N,5-trimethyl-1,2,4-triazole-3-carboxamide (CID 23725403) is 1-[4-[[6-(3,4-dimethoxyphenyl)quinazolin-4-yl]amino]phenyl]-N,N,5-trimethyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-[4-[[6-(3,4-dimethoxyphenyl)quinazolin-4-yl]amino]phenyl]-N,N,5-trimethyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-[4-[[6-(3,4-dimethoxyphenyl)quinazolin-4-yl]amino]phenyl]-N,N,5-trimethyl-1,2,4-triazole-3-carboxamide is COc1ccc(-c2ccc3ncnc(Nc4ccc(-n5nc(C(=O)N(C)C)nc5C)cc4)c3c2)cc1OC.
What is the InChIKey of 1-[4-[[6-(3,4-dimethoxyphenyl)quinazolin-4-yl]amino]phenyl]-N,N,5-trimethyl-1,2,4-triazole-3-carboxamide?
The InChIKey is LYGHZHGLYRCFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O3/c1-17-31-27(28(36)34(2)3)33-35(17)21-10-8-20(9-11-21)32-26-22-14-18(6-12-23(22)29-16-30-26)19-7-13-24(37-4)25(15-19)38-5/h6-16H,1-5H3,(H,29,30,32).
What are the key properties of 1-[4-[[6-(3,4-dimethoxyphenyl)quinazolin-4-yl]amino]phenyl]-N,N,5-trimethyl-1,2,4-triazole-3-carboxamide?
1-[4-[[6-(3,4-dimethoxyphenyl)quinazolin-4-yl]amino]phenyl]-N,N,5-trimethyl-1,2,4-triazole-3-carboxamide has a molecular weight of 509.57 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-(3,4-dimethoxyphenyl)quinazolin-4-yl]amino]phenyl]-N,N,5-trimethyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 23725403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).