1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalene-2,7-diol

C22H21F4N3O2 — CID 68680672

IUPAC1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalene-2,7-diol
SMILESCc1ncc2c(NC3c4cc(O)ccc4C(C)(C)CC3(O)C(F)(F)F)ccc(F)c2n1
InChIInChI=1S/C22H21F4N3O2/c1-11-27-9-14-17(7-6-16(23)18(14)28-11)29-19-13-8-12(30)4-5-15(13)20(2,3)10-21(19,31)22(24,25)26/h4-9,19,29-31H,10H2,1-3H3
InChIKeyVBRYLLFOVHRMSY-UHFFFAOYSA-N
MW435.42 g/mol
LogP4.91
Rot. Bonds2

About 1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalene-2,7-diol

1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalene-2,7-diol (PubChem CID 68680672) has the molecular formula C22H21F4N3O2 and a molecular weight of 435.42 g/mol. Its IUPAC name is 1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalene-2,7-diol.

Molecular Properties

Compound Name1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalene-2,7-diol
PubChem CID68680672
Molecular FormulaC22H21F4N3O2
Molecular Weight435.42 g/mol
Exact Mass435.16
IUPAC Name1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalene-2,7-diol
SMILESCc1ncc2c(NC3c4cc(O)ccc4C(C)(C)CC3(O)C(F)(F)F)ccc(F)c2n1
InChIInChI=1S/C22H21F4N3O2/c1-11-27-9-14-17(7-6-16(23)18(14)28-11)29-19-13-8-12(30)4-5-15(13)20(2,3)10-21(19,31)22(24,25)26/h4-9,19,29-31H,10H2,1-3H3
InChIKeyVBRYLLFOVHRMSY-UHFFFAOYSA-N
XLogP4.91
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.42
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,2R)-1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalene-2,7-diol
CID 68679360
1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-6-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol
CID 68679287
(5S,6S)-5-[(7,8-difluoro-2-methylquinazolin-5-yl)amino]-2-fluoro-8,8-dimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol
CID 87540338
2-chloro-5-[(8-fluoro-2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)spiro[5,7-dihydronaphthalene-8,1'-cyclopropane]-1,6-diol
CID 87538446
4,4-dimethyl-1-[(2-methylquinolin-5-yl)amino]-2-(trifluoromethyl)-1,3-dihydronaphthalene-2,7-diol
CID 68681232
(6R)-2-fluoro-5-[(8-fluoro-2-methylquinazolin-5-yl)amino]-8-methyl-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol
CID 143538069
(1S,2R)-1-[(7,8-difluoro-2-methylquinazolin-5-yl)amino]-6-fluoro-5-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol
CID 87539105
1-[(7,8-difluoro-2-methylquinazolin-5-yl)amino]-6-fluoro-5-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol
CID 87539107
(1S,2R)-1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-7-methoxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-2-ol
CID 68681318
(5R,6R)-2-chloro-5-[(7,8-difluoro-2-methylquinazolin-5-yl)amino]-8,8-dimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol
CID 87538622
6-chloro-1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-5-methoxy-2-(trifluoromethyl)spiro[1,3-dihydronaphthalene-4,1'-cyclopropane]-2-ol
CID 68679217
5,8-difluoro-4,4-dimethyl-1-[(2-methylquinazolin-5-yl)amino]-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol
CID 68680394

Frequently Asked Questions

What is the IUPAC name of 1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalene-2,7-diol?
The IUPAC name of 1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalene-2,7-diol (CID 68680672) is 1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalene-2,7-diol.
What is the SMILES notation for 1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalene-2,7-diol?
The canonical SMILES for 1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalene-2,7-diol is Cc1ncc2c(NC3c4cc(O)ccc4C(C)(C)CC3(O)C(F)(F)F)ccc(F)c2n1.
What is the InChIKey of 1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalene-2,7-diol?
The InChIKey is VBRYLLFOVHRMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N3O2/c1-11-27-9-14-17(7-6-16(23)18(14)28-11)29-19-13-8-12(30)4-5-15(13)20(2,3)10-21(19,31)22(24,25)26/h4-9,19,29-31H,10H2,1-3H3.
What are the key properties of 1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalene-2,7-diol?
1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalene-2,7-diol has a molecular weight of 435.42 g/mol, XLogP of 4.91, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalene-2,7-diol is sourced from PubChem (CID 68680672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).