N-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-(3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine

C27H18F2N4O3 — CID 71180614

IUPACN-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-(3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine
SMILESCOc1cccc(-c2ccc3nc(-c4cccnc4)nc(Nc4cccc5c4OC(F)(F)O5)c3c2)c1
InChIInChI=1S/C27H18F2N4O3/c1-34-19-7-2-5-16(13-19)17-10-11-21-20(14-17)26(33-25(31-21)18-6-4-12-30-15-18)32-22-8-3-9-23-24(22)36-27(28,29)35-23/h2-15H,1H3,(H,31,32,33)
InChIKeyACPIOWFEMYWGOS-UHFFFAOYSA-N
MW484.46 g/mol
LogP6.43
Rot. Bonds5

About N-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-(3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine

N-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-(3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine (PubChem CID 71180614) has the molecular formula C27H18F2N4O3 and a molecular weight of 484.46 g/mol. Its IUPAC name is N-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-(3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine.

Molecular Properties

Compound NameN-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-(3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine
PubChem CID71180614
Molecular FormulaC27H18F2N4O3
Molecular Weight484.46 g/mol
Exact Mass484.13
IUPAC NameN-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-(3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine
SMILESCOc1cccc(-c2ccc3nc(-c4cccnc4)nc(Nc4cccc5c4OC(F)(F)O5)c3c2)c1
InChIInChI=1S/C27H18F2N4O3/c1-34-19-7-2-5-16(13-19)17-10-11-21-20(14-17)26(33-25(31-21)18-6-4-12-30-15-18)32-22-8-3-9-23-24(22)36-27(28,29)35-23/h2-15H,1H3,(H,31,32,33)
InChIKeyACPIOWFEMYWGOS-UHFFFAOYSA-N
XLogP6.43
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.46
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-(3-methoxyphenyl)-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-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-(3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine?
The IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-(3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine (CID 71180614) is N-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-(3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine.
What is the SMILES notation for N-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-(3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine?
The canonical SMILES for N-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-(3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine is COc1cccc(-c2ccc3nc(-c4cccnc4)nc(Nc4cccc5c4OC(F)(F)O5)c3c2)c1.
What is the InChIKey of N-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-(3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine?
The InChIKey is ACPIOWFEMYWGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F2N4O3/c1-34-19-7-2-5-16(13-19)17-10-11-21-20(14-17)26(33-25(31-21)18-6-4-12-30-15-18)32-22-8-3-9-23-24(22)36-27(28,29)35-23/h2-15H,1H3,(H,31,32,33).
What are the key properties of N-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-(3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine?
N-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-(3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine has a molecular weight of 484.46 g/mol, XLogP of 6.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-(3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine is sourced from PubChem (CID 71180614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).