N-(3,4-difluorophenyl)-6-(2-fluoro-3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine

C26H17F3N4O — CID 71180138

IUPACN-(3,4-difluorophenyl)-6-(2-fluoro-3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine
SMILESCOc1cccc(-c2ccc3nc(-c4cccnc4)nc(Nc4ccc(F)c(F)c4)c3c2)c1F
InChIInChI=1S/C26H17F3N4O/c1-34-23-6-2-5-18(24(23)29)15-7-10-22-19(12-15)26(31-17-8-9-20(27)21(28)13-17)33-25(32-22)16-4-3-11-30-14-16/h2-14H,1H3,(H,31,32,33)
InChIKeyUFAYRGNJTKWOAM-UHFFFAOYSA-N
MW458.44 g/mol
LogP6.53
Rot. Bonds5

About N-(3,4-difluorophenyl)-6-(2-fluoro-3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine

N-(3,4-difluorophenyl)-6-(2-fluoro-3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine (PubChem CID 71180138) has the molecular formula C26H17F3N4O and a molecular weight of 458.44 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-6-(2-fluoro-3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-6-(2-fluoro-3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine
PubChem CID71180138
Molecular FormulaC26H17F3N4O
Molecular Weight458.44 g/mol
Exact Mass458.14
IUPAC NameN-(3,4-difluorophenyl)-6-(2-fluoro-3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine
SMILESCOc1cccc(-c2ccc3nc(-c4cccnc4)nc(Nc4ccc(F)c(F)c4)c3c2)c1F
InChIInChI=1S/C26H17F3N4O/c1-34-23-6-2-5-18(24(23)29)15-7-10-22-19(12-15)26(31-17-8-9-20(27)21(28)13-17)33-25(32-22)16-4-3-11-30-14-16/h2-14H,1H3,(H,31,32,33)
InChIKeyUFAYRGNJTKWOAM-UHFFFAOYSA-N
XLogP6.53
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.44
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-6-(2-fluoro-3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine?
The IUPAC name of N-(3,4-difluorophenyl)-6-(2-fluoro-3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine (CID 71180138) is N-(3,4-difluorophenyl)-6-(2-fluoro-3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine.
What is the SMILES notation for N-(3,4-difluorophenyl)-6-(2-fluoro-3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine?
The canonical SMILES for N-(3,4-difluorophenyl)-6-(2-fluoro-3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine is COc1cccc(-c2ccc3nc(-c4cccnc4)nc(Nc4ccc(F)c(F)c4)c3c2)c1F.
What is the InChIKey of N-(3,4-difluorophenyl)-6-(2-fluoro-3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine?
The InChIKey is UFAYRGNJTKWOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F3N4O/c1-34-23-6-2-5-18(24(23)29)15-7-10-22-19(12-15)26(31-17-8-9-20(27)21(28)13-17)33-25(32-22)16-4-3-11-30-14-16/h2-14H,1H3,(H,31,32,33).
What are the key properties of N-(3,4-difluorophenyl)-6-(2-fluoro-3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine?
N-(3,4-difluorophenyl)-6-(2-fluoro-3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine has a molecular weight of 458.44 g/mol, XLogP of 6.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-6-(2-fluoro-3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine is sourced from PubChem (CID 71180138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).