2-[6-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol

C21H20ClF2N3O — CID 157251670

IUPAC2-[6-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol
SMILESC[C@@H]1C[C@H](C)CN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C1
InChIInChI=1S/C21H20ClF2N3O/c1-11-6-12(2)9-27(8-11)21-13-7-14(22)17(19(24)20(13)25-10-26-21)18-15(23)4-3-5-16(18)28/h3-5,7,10-12,28H,6,8-9H2,1-2H3/t11-,12+
InChIKeyGTPGFEAVANVIJK-TXEJJXNPSA-N
MW403.86 g/mol
LogP5.42
Rot. Bonds2

About 2-[6-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol

2-[6-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol (PubChem CID 157251670) has the molecular formula C21H20ClF2N3O and a molecular weight of 403.86 g/mol. Its IUPAC name is 2-[6-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol.

Molecular Properties

Compound Name2-[6-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol
PubChem CID157251670
Molecular FormulaC21H20ClF2N3O
Molecular Weight403.86 g/mol
Exact Mass403.13
IUPAC Name2-[6-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol
SMILESC[C@@H]1C[C@H](C)CN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C1
InChIInChI=1S/C21H20ClF2N3O/c1-11-6-12(2)9-27(8-11)21-13-7-14(22)17(19(24)20(13)25-10-26-21)18-15(23)4-3-5-16(18)28/h3-5,7,10-12,28H,6,8-9H2,1-2H3/t11-,12+
InChIKeyGTPGFEAVANVIJK-TXEJJXNPSA-N
XLogP5.42
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.86
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[6-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol 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 2-[6-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol?
The IUPAC name of 2-[6-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol (CID 157251670) is 2-[6-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol.
What is the SMILES notation for 2-[6-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol?
The canonical SMILES for 2-[6-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol is C[C@@H]1C[C@H](C)CN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C1.
What is the InChIKey of 2-[6-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol?
The InChIKey is GTPGFEAVANVIJK-TXEJJXNPSA-N. The full InChI is InChI=1S/C21H20ClF2N3O/c1-11-6-12(2)9-27(8-11)21-13-7-14(22)17(19(24)20(13)25-10-26-21)18-15(23)4-3-5-16(18)28/h3-5,7,10-12,28H,6,8-9H2,1-2H3/t11-,12+.
What are the key properties of 2-[6-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol?
2-[6-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol has a molecular weight of 403.86 g/mol, XLogP of 5.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol is sourced from PubChem (CID 157251670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).