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

C25H18ClFN6O2 — CID 71274213

IUPACN-(3-chloro-4-fluorophenyl)-6-(2,4-dimethoxypyrimidin-5-yl)-2-pyridin-3-ylquinazolin-4-amine
SMILESCOc1ncc(-c2ccc3nc(-c4cccnc4)nc(Nc4ccc(F)c(Cl)c4)c3c2)c(OC)n1
InChIInChI=1S/C25H18ClFN6O2/c1-34-24-18(13-29-25(33-24)35-2)14-5-8-21-17(10-14)23(30-16-6-7-20(27)19(26)11-16)32-22(31-21)15-4-3-9-28-12-15/h3-13H,1-2H3,(H,30,31,32)
InChIKeyZDMVAMXQIDZOJZ-UHFFFAOYSA-N
MW488.91 g/mol
LogP5.70
Rot. Bonds6

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

N-(3-chloro-4-fluorophenyl)-6-(2,4-dimethoxypyrimidin-5-yl)-2-pyridin-3-ylquinazolin-4-amine (PubChem CID 71274213) has the molecular formula C25H18ClFN6O2 and a molecular weight of 488.91 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-6-(2,4-dimethoxypyrimidin-5-yl)-2-pyridin-3-ylquinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-6-(2,4-dimethoxypyrimidin-5-yl)-2-pyridin-3-ylquinazolin-4-amine
PubChem CID71274213
Molecular FormulaC25H18ClFN6O2
Molecular Weight488.91 g/mol
Exact Mass488.12
IUPAC NameN-(3-chloro-4-fluorophenyl)-6-(2,4-dimethoxypyrimidin-5-yl)-2-pyridin-3-ylquinazolin-4-amine
SMILESCOc1ncc(-c2ccc3nc(-c4cccnc4)nc(Nc4ccc(F)c(Cl)c4)c3c2)c(OC)n1
InChIInChI=1S/C25H18ClFN6O2/c1-34-24-18(13-29-25(33-24)35-2)14-5-8-21-17(10-14)23(30-16-6-7-20(27)19(26)11-16)32-22(31-21)15-4-3-9-28-12-15/h3-13H,1-2H3,(H,30,31,32)
InChIKeyZDMVAMXQIDZOJZ-UHFFFAOYSA-N
XLogP5.70
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.91
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-6-(2,4-dimethoxypyrimidin-5-yl)-2-pyridin-3-ylquinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-6-(2,4-dimethoxypyrimidin-5-yl)-2-pyridin-3-ylquinazolin-4-amine (CID 71274213) is N-(3-chloro-4-fluorophenyl)-6-(2,4-dimethoxypyrimidin-5-yl)-2-pyridin-3-ylquinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-6-(2,4-dimethoxypyrimidin-5-yl)-2-pyridin-3-ylquinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-6-(2,4-dimethoxypyrimidin-5-yl)-2-pyridin-3-ylquinazolin-4-amine is COc1ncc(-c2ccc3nc(-c4cccnc4)nc(Nc4ccc(F)c(Cl)c4)c3c2)c(OC)n1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-6-(2,4-dimethoxypyrimidin-5-yl)-2-pyridin-3-ylquinazolin-4-amine?
The InChIKey is ZDMVAMXQIDZOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClFN6O2/c1-34-24-18(13-29-25(33-24)35-2)14-5-8-21-17(10-14)23(30-16-6-7-20(27)19(26)11-16)32-22(31-21)15-4-3-9-28-12-15/h3-13H,1-2H3,(H,30,31,32).
What are the key properties of N-(3-chloro-4-fluorophenyl)-6-(2,4-dimethoxypyrimidin-5-yl)-2-pyridin-3-ylquinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-6-(2,4-dimethoxypyrimidin-5-yl)-2-pyridin-3-ylquinazolin-4-amine has a molecular weight of 488.91 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-6-(2,4-dimethoxypyrimidin-5-yl)-2-pyridin-3-ylquinazolin-4-amine is sourced from PubChem (CID 71274213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).