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

C25H17ClFN5O — CID 71180931

IUPACN-(3-chloro-4-fluorophenyl)-6-(2-methoxy-4-pyridinyl)-2-pyridin-3-ylquinazolin-4-amine
SMILESCOc1cc(-c2ccc3nc(-c4cccnc4)nc(Nc4ccc(F)c(Cl)c4)c3c2)ccn1
InChIInChI=1S/C25H17ClFN5O/c1-33-23-12-16(8-10-29-23)15-4-7-22-19(11-15)25(30-18-5-6-21(27)20(26)13-18)32-24(31-22)17-3-2-9-28-14-17/h2-14H,1H3,(H,30,31,32)
InChIKeyVOBOPRRXFJOVJM-UHFFFAOYSA-N
MW457.90 g/mol
LogP6.30
Rot. Bonds5

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

N-(3-chloro-4-fluorophenyl)-6-(2-methoxy-4-pyridinyl)-2-pyridin-3-ylquinazolin-4-amine (PubChem CID 71180931) 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-4-pyridinyl)-2-pyridin-3-ylquinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-6-(2-methoxy-4-pyridinyl)-2-pyridin-3-ylquinazolin-4-amine
PubChem CID71180931
Molecular FormulaC25H17ClFN5O
Molecular Weight457.90 g/mol
Exact Mass457.11
IUPAC NameN-(3-chloro-4-fluorophenyl)-6-(2-methoxy-4-pyridinyl)-2-pyridin-3-ylquinazolin-4-amine
SMILESCOc1cc(-c2ccc3nc(-c4cccnc4)nc(Nc4ccc(F)c(Cl)c4)c3c2)ccn1
InChIInChI=1S/C25H17ClFN5O/c1-33-23-12-16(8-10-29-23)15-4-7-22-19(11-15)25(30-18-5-6-21(27)20(26)13-18)32-24(31-22)17-3-2-9-28-14-17/h2-14H,1H3,(H,30,31,32)
InChIKeyVOBOPRRXFJOVJM-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-4-pyridinyl)-2-pyridin-3-ylquinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-6-(2-methoxy-4-pyridinyl)-2-pyridin-3-ylquinazolin-4-amine (CID 71180931) is N-(3-chloro-4-fluorophenyl)-6-(2-methoxy-4-pyridinyl)-2-pyridin-3-ylquinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-6-(2-methoxy-4-pyridinyl)-2-pyridin-3-ylquinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-6-(2-methoxy-4-pyridinyl)-2-pyridin-3-ylquinazolin-4-amine is COc1cc(-c2ccc3nc(-c4cccnc4)nc(Nc4ccc(F)c(Cl)c4)c3c2)ccn1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-6-(2-methoxy-4-pyridinyl)-2-pyridin-3-ylquinazolin-4-amine?
The InChIKey is VOBOPRRXFJOVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClFN5O/c1-33-23-12-16(8-10-29-23)15-4-7-22-19(11-15)25(30-18-5-6-21(27)20(26)13-18)32-24(31-22)17-3-2-9-28-14-17/h2-14H,1H3,(H,30,31,32).
What are the key properties of N-(3-chloro-4-fluorophenyl)-6-(2-methoxy-4-pyridinyl)-2-pyridin-3-ylquinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-6-(2-methoxy-4-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-4-pyridinyl)-2-pyridin-3-ylquinazolin-4-amine is sourced from PubChem (CID 71180931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).