N-(3-chloro-4-fluorophenyl)-6-(3-propan-2-yloxyphenyl)-2-pyridin-3-ylquinazolin-4-amine

C28H22ClFN4O — CID 71181192

IUPACN-(3-chloro-4-fluorophenyl)-6-(3-propan-2-yloxyphenyl)-2-pyridin-3-ylquinazolin-4-amine
SMILESCC(C)Oc1cccc(-c2ccc3nc(-c4cccnc4)nc(Nc4ccc(F)c(Cl)c4)c3c2)c1
InChIInChI=1S/C28H22ClFN4O/c1-17(2)35-22-7-3-5-18(13-22)19-8-11-26-23(14-19)28(32-21-9-10-25(30)24(29)15-21)34-27(33-26)20-6-4-12-31-16-20/h3-17H,1-2H3,(H,32,33,34)
InChIKeyFFADZASAQCNYGZ-UHFFFAOYSA-N
MW484.96 g/mol
LogP7.68
Rot. Bonds6

About N-(3-chloro-4-fluorophenyl)-6-(3-propan-2-yloxyphenyl)-2-pyridin-3-ylquinazolin-4-amine

N-(3-chloro-4-fluorophenyl)-6-(3-propan-2-yloxyphenyl)-2-pyridin-3-ylquinazolin-4-amine (PubChem CID 71181192) has the molecular formula C28H22ClFN4O and a molecular weight of 484.96 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-6-(3-propan-2-yloxyphenyl)-2-pyridin-3-ylquinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-6-(3-propan-2-yloxyphenyl)-2-pyridin-3-ylquinazolin-4-amine
PubChem CID71181192
Molecular FormulaC28H22ClFN4O
Molecular Weight484.96 g/mol
Exact Mass484.15
IUPAC NameN-(3-chloro-4-fluorophenyl)-6-(3-propan-2-yloxyphenyl)-2-pyridin-3-ylquinazolin-4-amine
SMILESCC(C)Oc1cccc(-c2ccc3nc(-c4cccnc4)nc(Nc4ccc(F)c(Cl)c4)c3c2)c1
InChIInChI=1S/C28H22ClFN4O/c1-17(2)35-22-7-3-5-18(13-22)19-8-11-26-23(14-19)28(32-21-9-10-25(30)24(29)15-21)34-27(33-26)20-6-4-12-31-16-20/h3-17H,1-2H3,(H,32,33,34)
InChIKeyFFADZASAQCNYGZ-UHFFFAOYSA-N
XLogP7.68
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.96
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-6-(3-propan-2-yloxyphenyl)-2-pyridin-3-ylquinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-6-(3-propan-2-yloxyphenyl)-2-pyridin-3-ylquinazolin-4-amine (CID 71181192) is N-(3-chloro-4-fluorophenyl)-6-(3-propan-2-yloxyphenyl)-2-pyridin-3-ylquinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-6-(3-propan-2-yloxyphenyl)-2-pyridin-3-ylquinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-6-(3-propan-2-yloxyphenyl)-2-pyridin-3-ylquinazolin-4-amine is CC(C)Oc1cccc(-c2ccc3nc(-c4cccnc4)nc(Nc4ccc(F)c(Cl)c4)c3c2)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-6-(3-propan-2-yloxyphenyl)-2-pyridin-3-ylquinazolin-4-amine?
The InChIKey is FFADZASAQCNYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClFN4O/c1-17(2)35-22-7-3-5-18(13-22)19-8-11-26-23(14-19)28(32-21-9-10-25(30)24(29)15-21)34-27(33-26)20-6-4-12-31-16-20/h3-17H,1-2H3,(H,32,33,34).
What are the key properties of N-(3-chloro-4-fluorophenyl)-6-(3-propan-2-yloxyphenyl)-2-pyridin-3-ylquinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-6-(3-propan-2-yloxyphenyl)-2-pyridin-3-ylquinazolin-4-amine has a molecular weight of 484.96 g/mol, XLogP of 7.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-6-(3-propan-2-yloxyphenyl)-2-pyridin-3-ylquinazolin-4-amine is sourced from PubChem (CID 71181192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).