N-(3-chloro-4-fluorophenyl)-6-(2-methoxypyrimidin-5-yl)-2-pyridin-3-ylquinazolin-4-amine

C24H16ClFN6O — CID 71180089

IUPACN-(3-chloro-4-fluorophenyl)-6-(2-methoxypyrimidin-5-yl)-2-pyridin-3-ylquinazolin-4-amine
SMILESCOc1ncc(-c2ccc3nc(-c4cccnc4)nc(Nc4ccc(F)c(Cl)c4)c3c2)cn1
InChIInChI=1S/C24H16ClFN6O/c1-33-24-28-12-16(13-29-24)14-4-7-21-18(9-14)23(30-17-5-6-20(26)19(25)10-17)32-22(31-21)15-3-2-8-27-11-15/h2-13H,1H3,(H,30,31,32)
InChIKeyVTFQCKFNMJGXDB-UHFFFAOYSA-N
MW458.88 g/mol
LogP5.69
Rot. Bonds5

About N-(3-chloro-4-fluorophenyl)-6-(2-methoxypyrimidin-5-yl)-2-pyridin-3-ylquinazolin-4-amine

N-(3-chloro-4-fluorophenyl)-6-(2-methoxypyrimidin-5-yl)-2-pyridin-3-ylquinazolin-4-amine (PubChem CID 71180089) has the molecular formula C24H16ClFN6O and a molecular weight of 458.88 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-6-(2-methoxypyrimidin-5-yl)-2-pyridin-3-ylquinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-6-(2-methoxypyrimidin-5-yl)-2-pyridin-3-ylquinazolin-4-amine
PubChem CID71180089
Molecular FormulaC24H16ClFN6O
Molecular Weight458.88 g/mol
Exact Mass458.11
IUPAC NameN-(3-chloro-4-fluorophenyl)-6-(2-methoxypyrimidin-5-yl)-2-pyridin-3-ylquinazolin-4-amine
SMILESCOc1ncc(-c2ccc3nc(-c4cccnc4)nc(Nc4ccc(F)c(Cl)c4)c3c2)cn1
InChIInChI=1S/C24H16ClFN6O/c1-33-24-28-12-16(13-29-24)14-4-7-21-18(9-14)23(30-17-5-6-20(26)19(25)10-17)32-22(31-21)15-3-2-8-27-11-15/h2-13H,1H3,(H,30,31,32)
InChIKeyVTFQCKFNMJGXDB-UHFFFAOYSA-N
XLogP5.69
TPSA85.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.88
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-6-(2-methoxypyrimidin-5-yl)-2-pyridin-3-ylquinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-6-(2-methoxypyrimidin-5-yl)-2-pyridin-3-ylquinazolin-4-amine (CID 71180089) is N-(3-chloro-4-fluorophenyl)-6-(2-methoxypyrimidin-5-yl)-2-pyridin-3-ylquinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-6-(2-methoxypyrimidin-5-yl)-2-pyridin-3-ylquinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-6-(2-methoxypyrimidin-5-yl)-2-pyridin-3-ylquinazolin-4-amine is COc1ncc(-c2ccc3nc(-c4cccnc4)nc(Nc4ccc(F)c(Cl)c4)c3c2)cn1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-6-(2-methoxypyrimidin-5-yl)-2-pyridin-3-ylquinazolin-4-amine?
The InChIKey is VTFQCKFNMJGXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClFN6O/c1-33-24-28-12-16(13-29-24)14-4-7-21-18(9-14)23(30-17-5-6-20(26)19(25)10-17)32-22(31-21)15-3-2-8-27-11-15/h2-13H,1H3,(H,30,31,32).
What are the key properties of N-(3-chloro-4-fluorophenyl)-6-(2-methoxypyrimidin-5-yl)-2-pyridin-3-ylquinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-6-(2-methoxypyrimidin-5-yl)-2-pyridin-3-ylquinazolin-4-amine has a molecular weight of 458.88 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-6-(2-methoxypyrimidin-5-yl)-2-pyridin-3-ylquinazolin-4-amine is sourced from PubChem (CID 71180089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).