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

C23H20ClF6N3O2 — CID 87538101

IUPAC2-chloro-5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-8,8-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)-5,7-dihydronaphthalene-1,6-diol
SMILESCc1ncc2c(NC3c4ccc(Cl)c(O)c4C(C)(C)CC3(O)C(F)(F)C(F)(F)F)cc(F)cc2n1
InChIInChI=1S/C23H20ClF6N3O2/c1-10-31-8-13-15(32-10)6-11(25)7-16(13)33-19-12-4-5-14(24)18(34)17(12)20(2,3)9-21(19,35)22(26,27)23(28,29)30/h4-8,19,33-35H,9H2,1-3H3
InChIKeyXNTOQSAWEAQLCH-UHFFFAOYSA-N
MW519.87 g/mol
LogP6.20
Rot. Bonds3

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

2-chloro-5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-8,8-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)-5,7-dihydronaphthalene-1,6-diol (PubChem CID 87538101) has the molecular formula C23H20ClF6N3O2 and a molecular weight of 519.87 g/mol. Its IUPAC name is 2-chloro-5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-8,8-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)-5,7-dihydronaphthalene-1,6-diol.

Molecular Properties

Compound Name2-chloro-5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-8,8-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)-5,7-dihydronaphthalene-1,6-diol
PubChem CID87538101
Molecular FormulaC23H20ClF6N3O2
Molecular Weight519.87 g/mol
Exact Mass519.11
IUPAC Name2-chloro-5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-8,8-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)-5,7-dihydronaphthalene-1,6-diol
SMILESCc1ncc2c(NC3c4ccc(Cl)c(O)c4C(C)(C)CC3(O)C(F)(F)C(F)(F)F)cc(F)cc2n1
InChIInChI=1S/C23H20ClF6N3O2/c1-10-31-8-13-15(32-10)6-11(25)7-16(13)33-19-12-4-5-14(24)18(34)17(12)20(2,3)9-21(19,35)22(26,27)23(28,29)30/h4-8,19,33-35H,9H2,1-3H3
InChIKeyXNTOQSAWEAQLCH-UHFFFAOYSA-N
XLogP6.20
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.87
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-8,8-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)-5,7-dihydronaphthalene-1,6-diol?
The IUPAC name of 2-chloro-5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-8,8-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)-5,7-dihydronaphthalene-1,6-diol (CID 87538101) is 2-chloro-5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-8,8-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)-5,7-dihydronaphthalene-1,6-diol.
What is the SMILES notation for 2-chloro-5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-8,8-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)-5,7-dihydronaphthalene-1,6-diol?
The canonical SMILES for 2-chloro-5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-8,8-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)-5,7-dihydronaphthalene-1,6-diol is Cc1ncc2c(NC3c4ccc(Cl)c(O)c4C(C)(C)CC3(O)C(F)(F)C(F)(F)F)cc(F)cc2n1.
What is the InChIKey of 2-chloro-5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-8,8-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)-5,7-dihydronaphthalene-1,6-diol?
The InChIKey is XNTOQSAWEAQLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF6N3O2/c1-10-31-8-13-15(32-10)6-11(25)7-16(13)33-19-12-4-5-14(24)18(34)17(12)20(2,3)9-21(19,35)22(26,27)23(28,29)30/h4-8,19,33-35H,9H2,1-3H3.
What are the key properties of 2-chloro-5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-8,8-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)-5,7-dihydronaphthalene-1,6-diol?
2-chloro-5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-8,8-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)-5,7-dihydronaphthalene-1,6-diol has a molecular weight of 519.87 g/mol, XLogP of 6.20, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-8,8-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)-5,7-dihydronaphthalene-1,6-diol is sourced from PubChem (CID 87538101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).