N-(3-chloro-4-fluorophenyl)-7-(4-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine

C26H18ClFN4O — CID 71274230

IUPACN-(3-chloro-4-fluorophenyl)-7-(4-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine
SMILESCOc1ccc(-c2ccc3c(Nc4ccc(F)c(Cl)c4)nc(-c4cccnc4)nc3c2)cc1
InChIInChI=1S/C26H18ClFN4O/c1-33-20-8-4-16(5-9-20)17-6-10-21-24(13-17)31-25(18-3-2-12-29-15-18)32-26(21)30-19-7-11-23(28)22(27)14-19/h2-15H,1H3,(H,30,31,32)
InChIKeyQFBCOSBTWFMQRM-UHFFFAOYSA-N
MW456.91 g/mol
LogP6.90
Rot. Bonds5

About N-(3-chloro-4-fluorophenyl)-7-(4-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine

N-(3-chloro-4-fluorophenyl)-7-(4-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine (PubChem CID 71274230) has the molecular formula C26H18ClFN4O and a molecular weight of 456.91 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-7-(4-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-7-(4-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine
PubChem CID71274230
Molecular FormulaC26H18ClFN4O
Molecular Weight456.91 g/mol
Exact Mass456.12
IUPAC NameN-(3-chloro-4-fluorophenyl)-7-(4-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine
SMILESCOc1ccc(-c2ccc3c(Nc4ccc(F)c(Cl)c4)nc(-c4cccnc4)nc3c2)cc1
InChIInChI=1S/C26H18ClFN4O/c1-33-20-8-4-16(5-9-20)17-6-10-21-24(13-17)31-25(18-3-2-12-29-15-18)32-26(21)30-19-7-11-23(28)22(27)14-19/h2-15H,1H3,(H,30,31,32)
InChIKeyQFBCOSBTWFMQRM-UHFFFAOYSA-N
XLogP6.90
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.91
LogP ≤ 56.90
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)-7-(4-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-7-(4-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine (CID 71274230) is N-(3-chloro-4-fluorophenyl)-7-(4-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-7-(4-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-7-(4-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine is COc1ccc(-c2ccc3c(Nc4ccc(F)c(Cl)c4)nc(-c4cccnc4)nc3c2)cc1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-7-(4-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine?
The InChIKey is QFBCOSBTWFMQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClFN4O/c1-33-20-8-4-16(5-9-20)17-6-10-21-24(13-17)31-25(18-3-2-12-29-15-18)32-26(21)30-19-7-11-23(28)22(27)14-19/h2-15H,1H3,(H,30,31,32).
What are the key properties of N-(3-chloro-4-fluorophenyl)-7-(4-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-7-(4-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine has a molecular weight of 456.91 g/mol, XLogP of 6.90, 5 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)-7-(4-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine is sourced from PubChem (CID 71274230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).