6-chloro-N-[2-[1-[(3-chlorophenyl)methylamino]ethenyl]phenyl]-2-pyridin-3-ylquinazolin-4-amine

C28H21Cl2N5 — CID 122494287

IUPAC6-chloro-N-[2-[1-[(3-chlorophenyl)methylamino]ethenyl]phenyl]-2-pyridin-3-ylquinazolin-4-amine
SMILESC=C(NCc1cccc(Cl)c1)c1ccccc1Nc1nc(-c2cccnc2)nc2ccc(Cl)cc12
InChIInChI=1S/C28H21Cl2N5/c1-18(32-16-19-6-4-8-21(29)14-19)23-9-2-3-10-25(23)34-28-24-15-22(30)11-12-26(24)33-27(35-28)20-7-5-13-31-17-20/h2-15,17,32H,1,16H2,(H,33,34,35)
InChIKeyNOJUMACDZVSACW-UHFFFAOYSA-N
MW498.42 g/mol
LogP7.50
Rot. Bonds7

About 6-chloro-N-[2-[1-[(3-chlorophenyl)methylamino]ethenyl]phenyl]-2-pyridin-3-ylquinazolin-4-amine

6-chloro-N-[2-[1-[(3-chlorophenyl)methylamino]ethenyl]phenyl]-2-pyridin-3-ylquinazolin-4-amine (PubChem CID 122494287) has the molecular formula C28H21Cl2N5 and a molecular weight of 498.42 g/mol. Its IUPAC name is 6-chloro-N-[2-[1-[(3-chlorophenyl)methylamino]ethenyl]phenyl]-2-pyridin-3-ylquinazolin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[2-[1-[(3-chlorophenyl)methylamino]ethenyl]phenyl]-2-pyridin-3-ylquinazolin-4-amine
PubChem CID122494287
Molecular FormulaC28H21Cl2N5
Molecular Weight498.42 g/mol
Exact Mass497.12
IUPAC Name6-chloro-N-[2-[1-[(3-chlorophenyl)methylamino]ethenyl]phenyl]-2-pyridin-3-ylquinazolin-4-amine
SMILESC=C(NCc1cccc(Cl)c1)c1ccccc1Nc1nc(-c2cccnc2)nc2ccc(Cl)cc12
InChIInChI=1S/C28H21Cl2N5/c1-18(32-16-19-6-4-8-21(29)14-19)23-9-2-3-10-25(23)34-28-24-15-22(30)11-12-26(24)33-27(35-28)20-7-5-13-31-17-20/h2-15,17,32H,1,16H2,(H,33,34,35)
InChIKeyNOJUMACDZVSACW-UHFFFAOYSA-N
XLogP7.50
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.42
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-chloro-N-[2-[1-[(3-chlorophenyl)methylamino]ethenyl]phenyl]-2-pyridin-3-ylquinazolin-4-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-[1-[(3-chlorophenyl)methylamino]ethenyl]phenyl]-2-pyridin-3-ylquinazolin-4-amine?
The IUPAC name of 6-chloro-N-[2-[1-[(3-chlorophenyl)methylamino]ethenyl]phenyl]-2-pyridin-3-ylquinazolin-4-amine (CID 122494287) is 6-chloro-N-[2-[1-[(3-chlorophenyl)methylamino]ethenyl]phenyl]-2-pyridin-3-ylquinazolin-4-amine.
What is the SMILES notation for 6-chloro-N-[2-[1-[(3-chlorophenyl)methylamino]ethenyl]phenyl]-2-pyridin-3-ylquinazolin-4-amine?
The canonical SMILES for 6-chloro-N-[2-[1-[(3-chlorophenyl)methylamino]ethenyl]phenyl]-2-pyridin-3-ylquinazolin-4-amine is C=C(NCc1cccc(Cl)c1)c1ccccc1Nc1nc(-c2cccnc2)nc2ccc(Cl)cc12.
What is the InChIKey of 6-chloro-N-[2-[1-[(3-chlorophenyl)methylamino]ethenyl]phenyl]-2-pyridin-3-ylquinazolin-4-amine?
The InChIKey is NOJUMACDZVSACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21Cl2N5/c1-18(32-16-19-6-4-8-21(29)14-19)23-9-2-3-10-25(23)34-28-24-15-22(30)11-12-26(24)33-27(35-28)20-7-5-13-31-17-20/h2-15,17,32H,1,16H2,(H,33,34,35).
What are the key properties of 6-chloro-N-[2-[1-[(3-chlorophenyl)methylamino]ethenyl]phenyl]-2-pyridin-3-ylquinazolin-4-amine?
6-chloro-N-[2-[1-[(3-chlorophenyl)methylamino]ethenyl]phenyl]-2-pyridin-3-ylquinazolin-4-amine has a molecular weight of 498.42 g/mol, XLogP of 7.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[2-[1-[(3-chlorophenyl)methylamino]ethenyl]phenyl]-2-pyridin-3-ylquinazolin-4-amine is sourced from PubChem (CID 122494287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).