4-N-(3-chloro-4-fluorophenyl)-7-N-(oxan-4-yl)-2-pyridin-3-ylquinazoline-4,7-diamine

C24H21ClFN5O — CID 71180955

IUPAC4-N-(3-chloro-4-fluorophenyl)-7-N-(oxan-4-yl)-2-pyridin-3-ylquinazoline-4,7-diamine
SMILESFc1ccc(Nc2nc(-c3cccnc3)nc3cc(NC4CCOCC4)ccc23)cc1Cl
InChIInChI=1S/C24H21ClFN5O/c25-20-12-17(4-6-21(20)26)29-24-19-5-3-18(28-16-7-10-32-11-8-16)13-22(19)30-23(31-24)15-2-1-9-27-14-15/h1-6,9,12-14,16,28H,7-8,10-11H2,(H,29,30,31)
InChIKeyKMESIKFGMOACNU-UHFFFAOYSA-N
MW449.92 g/mol
LogP5.82
Rot. Bonds5

About 4-N-(3-chloro-4-fluorophenyl)-7-N-(oxan-4-yl)-2-pyridin-3-ylquinazoline-4,7-diamine

4-N-(3-chloro-4-fluorophenyl)-7-N-(oxan-4-yl)-2-pyridin-3-ylquinazoline-4,7-diamine (PubChem CID 71180955) has the molecular formula C24H21ClFN5O and a molecular weight of 449.92 g/mol. Its IUPAC name is 4-N-(3-chloro-4-fluorophenyl)-7-N-(oxan-4-yl)-2-pyridin-3-ylquinazoline-4,7-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-4-fluorophenyl)-7-N-(oxan-4-yl)-2-pyridin-3-ylquinazoline-4,7-diamine
PubChem CID71180955
Molecular FormulaC24H21ClFN5O
Molecular Weight449.92 g/mol
Exact Mass449.14
IUPAC Name4-N-(3-chloro-4-fluorophenyl)-7-N-(oxan-4-yl)-2-pyridin-3-ylquinazoline-4,7-diamine
SMILESFc1ccc(Nc2nc(-c3cccnc3)nc3cc(NC4CCOCC4)ccc23)cc1Cl
InChIInChI=1S/C24H21ClFN5O/c25-20-12-17(4-6-21(20)26)29-24-19-5-3-18(28-16-7-10-32-11-8-16)13-22(19)30-23(31-24)15-2-1-9-27-14-15/h1-6,9,12-14,16,28H,7-8,10-11H2,(H,29,30,31)
InChIKeyKMESIKFGMOACNU-UHFFFAOYSA-N
XLogP5.82
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.92
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-N-(3-chloro-4-fluorophenyl)-7-N-(oxan-4-yl)-2-pyridin-3-ylquinazoline-4,7-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-chloro-4-fluoroanilino)-N-methyl-2-pyridin-3-ylquinazoline-7-carboxamide
CID 71180244
3-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-7-yl]propan-1-ol
CID 71181124
N-(3-chloro-4-fluorophenyl)-8-methyl-6-(morpholin-4-ylmethyl)-2-pyridin-3-ylquinazolin-4-amine
CID 71180599
7-chloro-N-(3-ethynyl-4-fluorophenyl)-2-pyridin-3-ylquinazolin-4-amine
CID 144500888
4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazoline-6-carboxamide
CID 71180061
7-chloro-N-(1H-indazol-5-yl)-2-pyridin-3-ylquinazolin-4-amine
CID 10292688
4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazoline-7-carbaldehyde;4-methyl-1,4-thiazinane 1-oxide
CID 144501243
N-(3-chloro-4-fluorophenyl)-2-pyridin-3-yl-6-thiophen-2-ylquinazolin-4-amine
CID 71274188
7-(2,3-difluorophenyl)-N-(3,4-difluorophenyl)-2-pyridin-3-ylquinazolin-4-amine
CID 71180451
8-chloro-N-(3,4-difluorophenyl)-2-pyridin-3-ylquinazolin-4-amine
CID 71180050
7-bromo-N-(4-fluoro-3-methylphenyl)-2-pyridin-3-ylquinazolin-4-amine
CID 144501523
4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]but-3-enenitrile
CID 67298078

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-7-N-(oxan-4-yl)-2-pyridin-3-ylquinazoline-4,7-diamine?
The IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-7-N-(oxan-4-yl)-2-pyridin-3-ylquinazoline-4,7-diamine (CID 71180955) is 4-N-(3-chloro-4-fluorophenyl)-7-N-(oxan-4-yl)-2-pyridin-3-ylquinazoline-4,7-diamine.
What is the SMILES notation for 4-N-(3-chloro-4-fluorophenyl)-7-N-(oxan-4-yl)-2-pyridin-3-ylquinazoline-4,7-diamine?
The canonical SMILES for 4-N-(3-chloro-4-fluorophenyl)-7-N-(oxan-4-yl)-2-pyridin-3-ylquinazoline-4,7-diamine is Fc1ccc(Nc2nc(-c3cccnc3)nc3cc(NC4CCOCC4)ccc23)cc1Cl.
What is the InChIKey of 4-N-(3-chloro-4-fluorophenyl)-7-N-(oxan-4-yl)-2-pyridin-3-ylquinazoline-4,7-diamine?
The InChIKey is KMESIKFGMOACNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN5O/c25-20-12-17(4-6-21(20)26)29-24-19-5-3-18(28-16-7-10-32-11-8-16)13-22(19)30-23(31-24)15-2-1-9-27-14-15/h1-6,9,12-14,16,28H,7-8,10-11H2,(H,29,30,31).
What are the key properties of 4-N-(3-chloro-4-fluorophenyl)-7-N-(oxan-4-yl)-2-pyridin-3-ylquinazoline-4,7-diamine?
4-N-(3-chloro-4-fluorophenyl)-7-N-(oxan-4-yl)-2-pyridin-3-ylquinazoline-4,7-diamine has a molecular weight of 449.92 g/mol, XLogP of 5.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-4-fluorophenyl)-7-N-(oxan-4-yl)-2-pyridin-3-ylquinazoline-4,7-diamine is sourced from PubChem (CID 71180955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).