2-chloro-5-[(8-fluoro-2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)spiro[5,7-dihydronaphthalene-8,1'-cyclopropane]-1,6-diol

C22H18ClF4N3O2 — CID 87538446

IUPAC2-chloro-5-[(8-fluoro-2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)spiro[5,7-dihydronaphthalene-8,1'-cyclopropane]-1,6-diol
SMILESCc1ncc2c(NC3c4ccc(Cl)c(O)c4C4(CC4)CC3(O)C(F)(F)F)ccc(F)c2n1
InChIInChI=1S/C22H18ClF4N3O2/c1-10-28-8-12-15(5-4-14(24)17(12)29-10)30-19-11-2-3-13(23)18(31)16(11)20(6-7-20)9-21(19,32)22(25,26)27/h2-5,8,19,30-32H,6-7,9H2,1H3
InChIKeyBZMLTEMGIHFPTP-UHFFFAOYSA-N
MW467.85 g/mol
LogP5.32
Rot. Bonds2

About 2-chloro-5-[(8-fluoro-2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)spiro[5,7-dihydronaphthalene-8,1'-cyclopropane]-1,6-diol

2-chloro-5-[(8-fluoro-2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)spiro[5,7-dihydronaphthalene-8,1'-cyclopropane]-1,6-diol (PubChem CID 87538446) has the molecular formula C22H18ClF4N3O2 and a molecular weight of 467.85 g/mol. Its IUPAC name is 2-chloro-5-[(8-fluoro-2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)spiro[5,7-dihydronaphthalene-8,1'-cyclopropane]-1,6-diol.

Molecular Properties

Compound Name2-chloro-5-[(8-fluoro-2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)spiro[5,7-dihydronaphthalene-8,1'-cyclopropane]-1,6-diol
PubChem CID87538446
Molecular FormulaC22H18ClF4N3O2
Molecular Weight467.85 g/mol
Exact Mass467.10
IUPAC Name2-chloro-5-[(8-fluoro-2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)spiro[5,7-dihydronaphthalene-8,1'-cyclopropane]-1,6-diol
SMILESCc1ncc2c(NC3c4ccc(Cl)c(O)c4C4(CC4)CC3(O)C(F)(F)F)ccc(F)c2n1
InChIInChI=1S/C22H18ClF4N3O2/c1-10-28-8-12-15(5-4-14(24)17(12)29-10)30-19-11-2-3-13(23)18(31)16(11)20(6-7-20)9-21(19,32)22(25,26)27/h2-5,8,19,30-32H,6-7,9H2,1H3
InChIKeyBZMLTEMGIHFPTP-UHFFFAOYSA-N
XLogP5.32
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.85
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-chloro-5-[(8-fluoro-2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)spiro[5,7-dihydronaphthalene-8,1'-cyclopropane]-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

Related Compounds

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
(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
(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
(1S,2S)-1-[(7,8-difluoro-2-methylquinazolin-5-yl)amino]-6-fluoro-5-methoxy-2-(trifluoromethyl)spiro[1,3-dihydronaphthalene-4,1'-cyclopropane]-2-ol
CID 87539012
1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalene-2,7-diol
CID 68680672
(1R,2R)-1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalene-2,7-diol
CID 68679360
(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
1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-6-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol
CID 68679287
(1S,2R)-1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-7-methoxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-2-ol
CID 68681318
(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
2-chloro-8,8-dimethyl-5-[(2-methylquinazolin-5-yl)amino]-6-(1,1,2,2,2-pentafluoroethyl)-5,7-dihydronaphthalene-1,6-diol
CID 87538486

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(8-fluoro-2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)spiro[5,7-dihydronaphthalene-8,1'-cyclopropane]-1,6-diol?
The IUPAC name of 2-chloro-5-[(8-fluoro-2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)spiro[5,7-dihydronaphthalene-8,1'-cyclopropane]-1,6-diol (CID 87538446) is 2-chloro-5-[(8-fluoro-2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)spiro[5,7-dihydronaphthalene-8,1'-cyclopropane]-1,6-diol.
What is the SMILES notation for 2-chloro-5-[(8-fluoro-2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)spiro[5,7-dihydronaphthalene-8,1'-cyclopropane]-1,6-diol?
The canonical SMILES for 2-chloro-5-[(8-fluoro-2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)spiro[5,7-dihydronaphthalene-8,1'-cyclopropane]-1,6-diol is Cc1ncc2c(NC3c4ccc(Cl)c(O)c4C4(CC4)CC3(O)C(F)(F)F)ccc(F)c2n1.
What is the InChIKey of 2-chloro-5-[(8-fluoro-2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)spiro[5,7-dihydronaphthalene-8,1'-cyclopropane]-1,6-diol?
The InChIKey is BZMLTEMGIHFPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF4N3O2/c1-10-28-8-12-15(5-4-14(24)17(12)29-10)30-19-11-2-3-13(23)18(31)16(11)20(6-7-20)9-21(19,32)22(25,26)27/h2-5,8,19,30-32H,6-7,9H2,1H3.
What are the key properties of 2-chloro-5-[(8-fluoro-2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)spiro[5,7-dihydronaphthalene-8,1'-cyclopropane]-1,6-diol?
2-chloro-5-[(8-fluoro-2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)spiro[5,7-dihydronaphthalene-8,1'-cyclopropane]-1,6-diol has a molecular weight of 467.85 g/mol, XLogP of 5.32, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(8-fluoro-2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)spiro[5,7-dihydronaphthalene-8,1'-cyclopropane]-1,6-diol is sourced from PubChem (CID 87538446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).