3-[2-amino-7-hydroxy-8-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

C30H21F3N8O2 — CID 137136339

IUPAC3-[2-amino-7-hydroxy-8-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1cc2cnc(N)nc2c(-c2ccnc(-n3cncn3)c2)c1O
InChIInChI=1S/C30H21F3N8O2/c1-16-5-6-18(28(43)39-21-4-2-3-20(12-21)30(31,32)33)9-22(16)23-10-19-13-37-29(34)40-26(19)25(27(23)42)17-7-8-36-24(11-17)41-15-35-14-38-41/h2-15,42H,1H3,(H,39,43)(H2,34,37,40)
InChIKeyDNSJXWYJRSWOSV-UHFFFAOYSA-N
MW582.55 g/mol
LogP5.81
Rot. Bonds5

About 3-[2-amino-7-hydroxy-8-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

3-[2-amino-7-hydroxy-8-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 137136339) has the molecular formula C30H21F3N8O2 and a molecular weight of 582.55 g/mol. Its IUPAC name is 3-[2-amino-7-hydroxy-8-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-amino-7-hydroxy-8-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID137136339
Molecular FormulaC30H21F3N8O2
Molecular Weight582.55 g/mol
Exact Mass582.17
IUPAC Name3-[2-amino-7-hydroxy-8-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1cc2cnc(N)nc2c(-c2ccnc(-n3cncn3)c2)c1O
InChIInChI=1S/C30H21F3N8O2/c1-16-5-6-18(28(43)39-21-4-2-3-20(12-21)30(31,32)33)9-22(16)23-10-19-13-37-29(34)40-26(19)25(27(23)42)17-7-8-36-24(11-17)41-15-35-14-38-41/h2-15,42H,1H3,(H,39,43)(H2,34,37,40)
InChIKeyDNSJXWYJRSWOSV-UHFFFAOYSA-N
XLogP5.81
TPSA144.73 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.55
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[3-(2-amino-7-methoxy-8-pyridin-2-ylquinazolin-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 44467511
N-[3-(2-amino-7-methoxy-8-pyridin-4-ylquinazolin-6-yl)-4-methylphenyl]-2-fluoro-5-(trifluoromethyl)benzamide
CID 44467514
N-[3-[2-amino-7-methoxy-8-(1-methylpyrazol-4-yl)quinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 44467582
N-[3-(2-amino-7-methoxy-8-pyridin-4-ylquinazolin-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 44467649
N-[3-[2-amino-8-(6-fluoropyridin-3-yl)-7-methoxyquinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 44467651
N-[3-[2-amino-8-(6-aminopyridin-3-yl)-7-methoxyquinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 44467715
2,6-difluoro-N-[3-[3-[2-(3-hydroxyanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
CID 59513723
3-[2-amino-7-methoxy-8-(2-methoxypyrimidin-5-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 66898109
3-[2-amino-7-methoxy-8-(6-oxo-1H-pyridin-3-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 66898116
3-(2-amino-7-methoxy-8-pyridin-3-ylquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 66898193
3-[2-amino-7-methoxy-8-(1-methylpyrazol-4-yl)quinazolin-6-yl]-4-methyl-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 66898211
3-[2-amino-8-(6-fluoro-3-pyridinyl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 66898242

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-7-hydroxy-8-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-amino-7-hydroxy-8-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (CID 137136339) is 3-[2-amino-7-hydroxy-8-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[2-amino-7-hydroxy-8-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-amino-7-hydroxy-8-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1cc2cnc(N)nc2c(-c2ccnc(-n3cncn3)c2)c1O.
What is the InChIKey of 3-[2-amino-7-hydroxy-8-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is DNSJXWYJRSWOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F3N8O2/c1-16-5-6-18(28(43)39-21-4-2-3-20(12-21)30(31,32)33)9-22(16)23-10-19-13-37-29(34)40-26(19)25(27(23)42)17-7-8-36-24(11-17)41-15-35-14-38-41/h2-15,42H,1H3,(H,39,43)(H2,34,37,40).
What are the key properties of 3-[2-amino-7-hydroxy-8-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[2-amino-7-hydroxy-8-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 582.55 g/mol, XLogP of 5.81, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-7-hydroxy-8-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 137136339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).