N-(3-chloro-4-fluorophenyl)-6-(2,6-dimethoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine

C27H20ClFN4O2 — CID 71274231

IUPACN-(3-chloro-4-fluorophenyl)-6-(2,6-dimethoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine
SMILESCOc1cccc(OC)c1-c1ccc2nc(-c3cccnc3)nc(Nc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C27H20ClFN4O2/c1-34-23-6-3-7-24(35-2)25(23)16-8-11-22-19(13-16)27(31-18-9-10-21(29)20(28)14-18)33-26(32-22)17-5-4-12-30-15-17/h3-15H,1-2H3,(H,31,32,33)
InChIKeyUSVSNXZTMMLXHK-UHFFFAOYSA-N
MW486.93 g/mol
LogP6.91
Rot. Bonds6

About N-(3-chloro-4-fluorophenyl)-6-(2,6-dimethoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine

N-(3-chloro-4-fluorophenyl)-6-(2,6-dimethoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine (PubChem CID 71274231) has the molecular formula C27H20ClFN4O2 and a molecular weight of 486.93 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-6-(2,6-dimethoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-6-(2,6-dimethoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine
PubChem CID71274231
Molecular FormulaC27H20ClFN4O2
Molecular Weight486.93 g/mol
Exact Mass486.13
IUPAC NameN-(3-chloro-4-fluorophenyl)-6-(2,6-dimethoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine
SMILESCOc1cccc(OC)c1-c1ccc2nc(-c3cccnc3)nc(Nc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C27H20ClFN4O2/c1-34-23-6-3-7-24(35-2)25(23)16-8-11-22-19(13-16)27(31-18-9-10-21(29)20(28)14-18)33-26(32-22)17-5-4-12-30-15-17/h3-15H,1-2H3,(H,31,32,33)
InChIKeyUSVSNXZTMMLXHK-UHFFFAOYSA-N
XLogP6.91
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.93
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-6-(2,6-dimethoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-6-(2,6-dimethoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine (CID 71274231) is N-(3-chloro-4-fluorophenyl)-6-(2,6-dimethoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-6-(2,6-dimethoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-6-(2,6-dimethoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine is COc1cccc(OC)c1-c1ccc2nc(-c3cccnc3)nc(Nc3ccc(F)c(Cl)c3)c2c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-6-(2,6-dimethoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine?
The InChIKey is USVSNXZTMMLXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClFN4O2/c1-34-23-6-3-7-24(35-2)25(23)16-8-11-22-19(13-16)27(31-18-9-10-21(29)20(28)14-18)33-26(32-22)17-5-4-12-30-15-17/h3-15H,1-2H3,(H,31,32,33).
What are the key properties of N-(3-chloro-4-fluorophenyl)-6-(2,6-dimethoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-6-(2,6-dimethoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine has a molecular weight of 486.93 g/mol, XLogP of 6.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-6-(2,6-dimethoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine is sourced from PubChem (CID 71274231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).