5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-8,8-dimethyl-2-propan-2-yl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol

C25H27F4N3O2 — CID 87538566

IUPAC5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-8,8-dimethyl-2-propan-2-yl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol
SMILESCc1ncc2c(NC3c4ccc(C(C)C)c(O)c4C(C)(C)CC3(O)C(F)(F)F)cc(F)cc2n1
InChIInChI=1S/C25H27F4N3O2/c1-12(2)15-6-7-16-20(21(15)33)23(4,5)11-24(34,25(27,28)29)22(16)32-19-9-14(26)8-18-17(19)10-30-13(3)31-18/h6-10,12,22,32-34H,11H2,1-5H3
InChIKeyGQFQOFDVLREQON-UHFFFAOYSA-N
MW477.50 g/mol
LogP6.03
Rot. Bonds3

About 5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-8,8-dimethyl-2-propan-2-yl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol

5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-8,8-dimethyl-2-propan-2-yl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol (PubChem CID 87538566) has the molecular formula C25H27F4N3O2 and a molecular weight of 477.50 g/mol. Its IUPAC name is 5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-8,8-dimethyl-2-propan-2-yl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol.

Molecular Properties

Compound Name5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-8,8-dimethyl-2-propan-2-yl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol
PubChem CID87538566
Molecular FormulaC25H27F4N3O2
Molecular Weight477.50 g/mol
Exact Mass477.20
IUPAC Name5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-8,8-dimethyl-2-propan-2-yl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol
SMILESCc1ncc2c(NC3c4ccc(C(C)C)c(O)c4C(C)(C)CC3(O)C(F)(F)F)cc(F)cc2n1
InChIInChI=1S/C25H27F4N3O2/c1-12(2)15-6-7-16-20(21(15)33)23(4,5)11-24(34,25(27,28)29)22(16)32-19-9-14(26)8-18-17(19)10-30-13(3)31-18/h6-10,12,22,32-34H,11H2,1-5H3
InChIKeyGQFQOFDVLREQON-UHFFFAOYSA-N
XLogP6.03
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.50
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-8,8-dimethyl-2-propan-2-yl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-8,8-dimethyl-2-propan-2-yl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol?
The IUPAC name of 5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-8,8-dimethyl-2-propan-2-yl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol (CID 87538566) is 5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-8,8-dimethyl-2-propan-2-yl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol.
What is the SMILES notation for 5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-8,8-dimethyl-2-propan-2-yl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol?
The canonical SMILES for 5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-8,8-dimethyl-2-propan-2-yl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol is Cc1ncc2c(NC3c4ccc(C(C)C)c(O)c4C(C)(C)CC3(O)C(F)(F)F)cc(F)cc2n1.
What is the InChIKey of 5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-8,8-dimethyl-2-propan-2-yl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol?
The InChIKey is GQFQOFDVLREQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N3O2/c1-12(2)15-6-7-16-20(21(15)33)23(4,5)11-24(34,25(27,28)29)22(16)32-19-9-14(26)8-18-17(19)10-30-13(3)31-18/h6-10,12,22,32-34H,11H2,1-5H3.
What are the key properties of 5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-8,8-dimethyl-2-propan-2-yl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol?
5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-8,8-dimethyl-2-propan-2-yl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol has a molecular weight of 477.50 g/mol, XLogP of 6.03, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-8,8-dimethyl-2-propan-2-yl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol is sourced from PubChem (CID 87538566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).