8-(3-fluoro-4-methoxyphenyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine

C28H20FN7O — CID 54583279

IUPAC8-(3-fluoro-4-methoxyphenyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine
SMILESCOc1ccc(-c2cccc3cnc(Nc4ccc(-n5cnc(-c6ccccn6)n5)cc4)nc23)cc1F
InChIInChI=1S/C28H20FN7O/c1-37-25-13-8-18(15-23(25)29)22-6-4-5-19-16-31-28(34-26(19)22)33-20-9-11-21(12-10-20)36-17-32-27(35-36)24-7-2-3-14-30-24/h2-17H,1H3,(H,31,33,34)
InChIKeyPXUXFHCHDUJREO-UHFFFAOYSA-N
MW489.51 g/mol
LogP5.83
Rot. Bonds6

About 8-(3-fluoro-4-methoxyphenyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine

8-(3-fluoro-4-methoxyphenyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine (PubChem CID 54583279) has the molecular formula C28H20FN7O and a molecular weight of 489.51 g/mol. Its IUPAC name is 8-(3-fluoro-4-methoxyphenyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine.

Molecular Properties

Compound Name8-(3-fluoro-4-methoxyphenyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine
PubChem CID54583279
Molecular FormulaC28H20FN7O
Molecular Weight489.51 g/mol
Exact Mass489.17
IUPAC Name8-(3-fluoro-4-methoxyphenyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine
SMILESCOc1ccc(-c2cccc3cnc(Nc4ccc(-n5cnc(-c6ccccn6)n5)cc4)nc23)cc1F
InChIInChI=1S/C28H20FN7O/c1-37-25-13-8-18(15-23(25)29)22-6-4-5-19-16-31-28(34-26(19)22)33-20-9-11-21(12-10-20)36-17-32-27(35-36)24-7-2-3-14-30-24/h2-17H,1H3,(H,31,33,34)
InChIKeyPXUXFHCHDUJREO-UHFFFAOYSA-N
XLogP5.83
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.51
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-(3-fluoro-4-methoxyphenyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine?
The IUPAC name of 8-(3-fluoro-4-methoxyphenyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine (CID 54583279) is 8-(3-fluoro-4-methoxyphenyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine.
What is the SMILES notation for 8-(3-fluoro-4-methoxyphenyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine?
The canonical SMILES for 8-(3-fluoro-4-methoxyphenyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine is COc1ccc(-c2cccc3cnc(Nc4ccc(-n5cnc(-c6ccccn6)n5)cc4)nc23)cc1F.
What is the InChIKey of 8-(3-fluoro-4-methoxyphenyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine?
The InChIKey is PXUXFHCHDUJREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20FN7O/c1-37-25-13-8-18(15-23(25)29)22-6-4-5-19-16-31-28(34-26(19)22)33-20-9-11-21(12-10-20)36-17-32-27(35-36)24-7-2-3-14-30-24/h2-17H,1H3,(H,31,33,34).
What are the key properties of 8-(3-fluoro-4-methoxyphenyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine?
8-(3-fluoro-4-methoxyphenyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine has a molecular weight of 489.51 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-fluoro-4-methoxyphenyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine is sourced from PubChem (CID 54583279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).