2-[difluoro-(4-fluorophenyl)methyl]-N-(3-methyl-2H-pyrrol-5-yl)quinazolin-4-amine

C20H15F3N4 — CID 159612884

IUPAC2-[difluoro-(4-fluorophenyl)methyl]-N-(3-methyl-2H-pyrrol-5-yl)quinazolin-4-amine
SMILESCC1=CC(Nc2nc(C(F)(F)c3ccc(F)cc3)nc3ccccc23)=NC1
InChIInChI=1S/C20H15F3N4/c1-12-10-17(24-11-12)26-18-15-4-2-3-5-16(15)25-19(27-18)20(22,23)13-6-8-14(21)9-7-13/h2-10H,11H2,1H3,(H,24,25,26,27)
InChIKeyMMXRFAZGOCZPTF-UHFFFAOYSA-N
MW368.36 g/mol
LogP4.68
Rot. Bonds3

About 2-[difluoro-(4-fluorophenyl)methyl]-N-(3-methyl-2H-pyrrol-5-yl)quinazolin-4-amine

2-[difluoro-(4-fluorophenyl)methyl]-N-(3-methyl-2H-pyrrol-5-yl)quinazolin-4-amine (PubChem CID 159612884) has the molecular formula C20H15F3N4 and a molecular weight of 368.36 g/mol. Its IUPAC name is 2-[difluoro-(4-fluorophenyl)methyl]-N-(3-methyl-2H-pyrrol-5-yl)quinazolin-4-amine.

Molecular Properties

Compound Name2-[difluoro-(4-fluorophenyl)methyl]-N-(3-methyl-2H-pyrrol-5-yl)quinazolin-4-amine
PubChem CID159612884
Molecular FormulaC20H15F3N4
Molecular Weight368.36 g/mol
Exact Mass368.12
IUPAC Name2-[difluoro-(4-fluorophenyl)methyl]-N-(3-methyl-2H-pyrrol-5-yl)quinazolin-4-amine
SMILESCC1=CC(Nc2nc(C(F)(F)c3ccc(F)cc3)nc3ccccc23)=NC1
InChIInChI=1S/C20H15F3N4/c1-12-10-17(24-11-12)26-18-15-4-2-3-5-16(15)25-19(27-18)20(22,23)13-6-8-14(21)9-7-13/h2-10H,11H2,1H3,(H,24,25,26,27)
InChIKeyMMXRFAZGOCZPTF-UHFFFAOYSA-N
XLogP4.68
TPSA50.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-(4-fluorophenyl)methyl]-N-(3-methyl-2H-pyrrol-5-yl)quinazolin-4-amine?
The IUPAC name of 2-[difluoro-(4-fluorophenyl)methyl]-N-(3-methyl-2H-pyrrol-5-yl)quinazolin-4-amine (CID 159612884) is 2-[difluoro-(4-fluorophenyl)methyl]-N-(3-methyl-2H-pyrrol-5-yl)quinazolin-4-amine.
What is the SMILES notation for 2-[difluoro-(4-fluorophenyl)methyl]-N-(3-methyl-2H-pyrrol-5-yl)quinazolin-4-amine?
The canonical SMILES for 2-[difluoro-(4-fluorophenyl)methyl]-N-(3-methyl-2H-pyrrol-5-yl)quinazolin-4-amine is CC1=CC(Nc2nc(C(F)(F)c3ccc(F)cc3)nc3ccccc23)=NC1.
What is the InChIKey of 2-[difluoro-(4-fluorophenyl)methyl]-N-(3-methyl-2H-pyrrol-5-yl)quinazolin-4-amine?
The InChIKey is MMXRFAZGOCZPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4/c1-12-10-17(24-11-12)26-18-15-4-2-3-5-16(15)25-19(27-18)20(22,23)13-6-8-14(21)9-7-13/h2-10H,11H2,1H3,(H,24,25,26,27).
What are the key properties of 2-[difluoro-(4-fluorophenyl)methyl]-N-(3-methyl-2H-pyrrol-5-yl)quinazolin-4-amine?
2-[difluoro-(4-fluorophenyl)methyl]-N-(3-methyl-2H-pyrrol-5-yl)quinazolin-4-amine has a molecular weight of 368.36 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro-(4-fluorophenyl)methyl]-N-(3-methyl-2H-pyrrol-5-yl)quinazolin-4-amine is sourced from PubChem (CID 159612884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).