N-(3-chloro-4-fluorophenyl)-6-[2-(dipropylamino)-1-methyl-2H-pyridin-5-yl]-2-pyridin-3-ylquinazolin-4-amine

C31H32ClFN6 — CID 122494205

IUPACN-(3-chloro-4-fluorophenyl)-6-[2-(dipropylamino)-1-methyl-2H-pyridin-5-yl]-2-pyridin-3-ylquinazolin-4-amine
SMILESCCCN(CCC)C1C=CC(c2ccc3nc(-c4cccnc4)nc(Nc4ccc(F)c(Cl)c4)c3c2)=CN1C
InChIInChI=1S/C31H32ClFN6/c1-4-15-39(16-5-2)29-13-9-23(20-38(29)3)21-8-12-28-25(17-21)31(35-24-10-11-27(33)26(32)18-24)37-30(36-28)22-7-6-14-34-19-22/h6-14,17-20,29H,4-5,15-16H2,1-3H3,(H,35,36,37)
InChIKeyVSGOBQCIBQYRBT-UHFFFAOYSA-N
MW543.09 g/mol
LogP7.52
Rot. Bonds9

About N-(3-chloro-4-fluorophenyl)-6-[2-(dipropylamino)-1-methyl-2H-pyridin-5-yl]-2-pyridin-3-ylquinazolin-4-amine

N-(3-chloro-4-fluorophenyl)-6-[2-(dipropylamino)-1-methyl-2H-pyridin-5-yl]-2-pyridin-3-ylquinazolin-4-amine (PubChem CID 122494205) has the molecular formula C31H32ClFN6 and a molecular weight of 543.09 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-6-[2-(dipropylamino)-1-methyl-2H-pyridin-5-yl]-2-pyridin-3-ylquinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-6-[2-(dipropylamino)-1-methyl-2H-pyridin-5-yl]-2-pyridin-3-ylquinazolin-4-amine
PubChem CID122494205
Molecular FormulaC31H32ClFN6
Molecular Weight543.09 g/mol
Exact Mass542.24
IUPAC NameN-(3-chloro-4-fluorophenyl)-6-[2-(dipropylamino)-1-methyl-2H-pyridin-5-yl]-2-pyridin-3-ylquinazolin-4-amine
SMILESCCCN(CCC)C1C=CC(c2ccc3nc(-c4cccnc4)nc(Nc4ccc(F)c(Cl)c4)c3c2)=CN1C
InChIInChI=1S/C31H32ClFN6/c1-4-15-39(16-5-2)29-13-9-23(20-38(29)3)21-8-12-28-25(17-21)31(35-24-10-11-27(33)26(32)18-24)37-30(36-28)22-7-6-14-34-19-22/h6-14,17-20,29H,4-5,15-16H2,1-3H3,(H,35,36,37)
InChIKeyVSGOBQCIBQYRBT-UHFFFAOYSA-N
XLogP7.52
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.09
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(3-chloro-4-fluorophenyl)-6-[2-(dipropylamino)-1-methyl-2H-pyridin-5-yl]-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 N-(3-chloro-4-fluorophenyl)-6-[2-(dipropylamino)-1-methyl-2H-pyridin-5-yl]-2-pyridin-3-ylquinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-6-[2-(dipropylamino)-1-methyl-2H-pyridin-5-yl]-2-pyridin-3-ylquinazolin-4-amine (CID 122494205) is N-(3-chloro-4-fluorophenyl)-6-[2-(dipropylamino)-1-methyl-2H-pyridin-5-yl]-2-pyridin-3-ylquinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-6-[2-(dipropylamino)-1-methyl-2H-pyridin-5-yl]-2-pyridin-3-ylquinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-6-[2-(dipropylamino)-1-methyl-2H-pyridin-5-yl]-2-pyridin-3-ylquinazolin-4-amine is CCCN(CCC)C1C=CC(c2ccc3nc(-c4cccnc4)nc(Nc4ccc(F)c(Cl)c4)c3c2)=CN1C.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-6-[2-(dipropylamino)-1-methyl-2H-pyridin-5-yl]-2-pyridin-3-ylquinazolin-4-amine?
The InChIKey is VSGOBQCIBQYRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClFN6/c1-4-15-39(16-5-2)29-13-9-23(20-38(29)3)21-8-12-28-25(17-21)31(35-24-10-11-27(33)26(32)18-24)37-30(36-28)22-7-6-14-34-19-22/h6-14,17-20,29H,4-5,15-16H2,1-3H3,(H,35,36,37).
What are the key properties of N-(3-chloro-4-fluorophenyl)-6-[2-(dipropylamino)-1-methyl-2H-pyridin-5-yl]-2-pyridin-3-ylquinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-6-[2-(dipropylamino)-1-methyl-2H-pyridin-5-yl]-2-pyridin-3-ylquinazolin-4-amine has a molecular weight of 543.09 g/mol, XLogP of 7.52, 9 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-(dipropylamino)-1-methyl-2H-pyridin-5-yl]-2-pyridin-3-ylquinazolin-4-amine is sourced from PubChem (CID 122494205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).