N-(3-chloro-4-fluorophenyl)-6-(2-methoxy-3-pyridinyl)-2-pyridin-3-ylquinazolin-4-amine

C25H17ClFN5O — CID 71274193

IUPACN-(3-chloro-4-fluorophenyl)-6-(2-methoxy-3-pyridinyl)-2-pyridin-3-ylquinazolin-4-amine
SMILESCOc1ncccc1-c1ccc2nc(-c3cccnc3)nc(Nc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C25H17ClFN5O/c1-33-25-18(5-3-11-29-25)15-6-9-22-19(12-15)24(30-17-7-8-21(27)20(26)13-17)32-23(31-22)16-4-2-10-28-14-16/h2-14H,1H3,(H,30,31,32)
InChIKeyMJRNFFMLUNGSFQ-UHFFFAOYSA-N
MW457.90 g/mol
LogP6.30
Rot. Bonds5

About N-(3-chloro-4-fluorophenyl)-6-(2-methoxy-3-pyridinyl)-2-pyridin-3-ylquinazolin-4-amine

N-(3-chloro-4-fluorophenyl)-6-(2-methoxy-3-pyridinyl)-2-pyridin-3-ylquinazolin-4-amine (PubChem CID 71274193) has the molecular formula C25H17ClFN5O and a molecular weight of 457.90 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-6-(2-methoxy-3-pyridinyl)-2-pyridin-3-ylquinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-6-(2-methoxy-3-pyridinyl)-2-pyridin-3-ylquinazolin-4-amine
PubChem CID71274193
Molecular FormulaC25H17ClFN5O
Molecular Weight457.90 g/mol
Exact Mass457.11
IUPAC NameN-(3-chloro-4-fluorophenyl)-6-(2-methoxy-3-pyridinyl)-2-pyridin-3-ylquinazolin-4-amine
SMILESCOc1ncccc1-c1ccc2nc(-c3cccnc3)nc(Nc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C25H17ClFN5O/c1-33-25-18(5-3-11-29-25)15-6-9-22-19(12-15)24(30-17-7-8-21(27)20(26)13-17)32-23(31-22)16-4-2-10-28-14-16/h2-14H,1H3,(H,30,31,32)
InChIKeyMJRNFFMLUNGSFQ-UHFFFAOYSA-N
XLogP6.30
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.90
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-6-(2-methoxy-3-pyridinyl)-2-pyridin-3-ylquinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-6-(2-methoxy-3-pyridinyl)-2-pyridin-3-ylquinazolin-4-amine (CID 71274193) is N-(3-chloro-4-fluorophenyl)-6-(2-methoxy-3-pyridinyl)-2-pyridin-3-ylquinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-6-(2-methoxy-3-pyridinyl)-2-pyridin-3-ylquinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-6-(2-methoxy-3-pyridinyl)-2-pyridin-3-ylquinazolin-4-amine is COc1ncccc1-c1ccc2nc(-c3cccnc3)nc(Nc3ccc(F)c(Cl)c3)c2c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-6-(2-methoxy-3-pyridinyl)-2-pyridin-3-ylquinazolin-4-amine?
The InChIKey is MJRNFFMLUNGSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClFN5O/c1-33-25-18(5-3-11-29-25)15-6-9-22-19(12-15)24(30-17-7-8-21(27)20(26)13-17)32-23(31-22)16-4-2-10-28-14-16/h2-14H,1H3,(H,30,31,32).
What are the key properties of N-(3-chloro-4-fluorophenyl)-6-(2-methoxy-3-pyridinyl)-2-pyridin-3-ylquinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-6-(2-methoxy-3-pyridinyl)-2-pyridin-3-ylquinazolin-4-amine has a molecular weight of 457.90 g/mol, XLogP of 6.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-6-(2-methoxy-3-pyridinyl)-2-pyridin-3-ylquinazolin-4-amine is sourced from PubChem (CID 71274193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).