6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-N-(6-methyl-3-pyridinyl)quinazolin-4-amine

C25H17ClFN5 — CID 90095292

IUPAC6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-N-(6-methyl-3-pyridinyl)quinazolin-4-amine
SMILESCc1ccc(Nc2ncnc3ccc(-c4cccnc4-c4ccc(F)c(Cl)c4)cc23)cn1
InChIInChI=1S/C25H17ClFN5/c1-15-4-7-18(13-29-15)32-25-20-11-16(6-9-23(20)30-14-31-25)19-3-2-10-28-24(19)17-5-8-22(27)21(26)12-17/h2-14H,1H3,(H,30,31,32)
InChIKeyQJXANXLCEAQJOE-UHFFFAOYSA-N
MW441.90 g/mol
LogP6.60
Rot. Bonds4

About 6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-N-(6-methyl-3-pyridinyl)quinazolin-4-amine

6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-N-(6-methyl-3-pyridinyl)quinazolin-4-amine (PubChem CID 90095292) has the molecular formula C25H17ClFN5 and a molecular weight of 441.90 g/mol. Its IUPAC name is 6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-N-(6-methyl-3-pyridinyl)quinazolin-4-amine.

Molecular Properties

Compound Name6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-N-(6-methyl-3-pyridinyl)quinazolin-4-amine
PubChem CID90095292
Molecular FormulaC25H17ClFN5
Molecular Weight441.90 g/mol
Exact Mass441.12
IUPAC Name6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-N-(6-methyl-3-pyridinyl)quinazolin-4-amine
SMILESCc1ccc(Nc2ncnc3ccc(-c4cccnc4-c4ccc(F)c(Cl)c4)cc23)cn1
InChIInChI=1S/C25H17ClFN5/c1-15-4-7-18(13-29-15)32-25-20-11-16(6-9-23(20)30-14-31-25)19-3-2-10-28-24(19)17-5-8-22(27)21(26)12-17/h2-14H,1H3,(H,30,31,32)
InChIKeyQJXANXLCEAQJOE-UHFFFAOYSA-N
XLogP6.60
TPSA63.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.90
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-N-(6-methyl-3-pyridinyl)quinazolin-4-amine?
The IUPAC name of 6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-N-(6-methyl-3-pyridinyl)quinazolin-4-amine (CID 90095292) is 6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-N-(6-methyl-3-pyridinyl)quinazolin-4-amine.
What is the SMILES notation for 6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-N-(6-methyl-3-pyridinyl)quinazolin-4-amine?
The canonical SMILES for 6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-N-(6-methyl-3-pyridinyl)quinazolin-4-amine is Cc1ccc(Nc2ncnc3ccc(-c4cccnc4-c4ccc(F)c(Cl)c4)cc23)cn1.
What is the InChIKey of 6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-N-(6-methyl-3-pyridinyl)quinazolin-4-amine?
The InChIKey is QJXANXLCEAQJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClFN5/c1-15-4-7-18(13-29-15)32-25-20-11-16(6-9-23(20)30-14-31-25)19-3-2-10-28-24(19)17-5-8-22(27)21(26)12-17/h2-14H,1H3,(H,30,31,32).
What are the key properties of 6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-N-(6-methyl-3-pyridinyl)quinazolin-4-amine?
6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-N-(6-methyl-3-pyridinyl)quinazolin-4-amine has a molecular weight of 441.90 g/mol, XLogP of 6.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-N-(6-methyl-3-pyridinyl)quinazolin-4-amine is sourced from PubChem (CID 90095292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).