2-[difluoro-(4-fluorophenyl)methyl]-7-methoxy-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine

C20H16F3N5O — CID 46892757

IUPAC2-[difluoro-(4-fluorophenyl)methyl]-7-methoxy-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine
SMILESCOc1ccc2c(Nc3cc(C)[nH]n3)nc(C(F)(F)c3ccc(F)cc3)nc2c1
InChIInChI=1S/C20H16F3N5O/c1-11-9-17(28-27-11)25-18-15-8-7-14(29-2)10-16(15)24-19(26-18)20(22,23)12-3-5-13(21)6-4-12/h3-10H,1-2H3,(H2,24,25,26,27,28)
InChIKeyMNHUZPHYCONJDH-UHFFFAOYSA-N
MW399.38 g/mol
LogP4.69
Rot. Bonds5

About 2-[difluoro-(4-fluorophenyl)methyl]-7-methoxy-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine

2-[difluoro-(4-fluorophenyl)methyl]-7-methoxy-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine (PubChem CID 46892757) has the molecular formula C20H16F3N5O and a molecular weight of 399.38 g/mol. Its IUPAC name is 2-[difluoro-(4-fluorophenyl)methyl]-7-methoxy-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine.

Molecular Properties

Compound Name2-[difluoro-(4-fluorophenyl)methyl]-7-methoxy-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine
PubChem CID46892757
Molecular FormulaC20H16F3N5O
Molecular Weight399.38 g/mol
Exact Mass399.13
IUPAC Name2-[difluoro-(4-fluorophenyl)methyl]-7-methoxy-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine
SMILESCOc1ccc2c(Nc3cc(C)[nH]n3)nc(C(F)(F)c3ccc(F)cc3)nc2c1
InChIInChI=1S/C20H16F3N5O/c1-11-9-17(28-27-11)25-18-15-8-7-14(29-2)10-16(15)24-19(26-18)20(22,23)12-3-5-13(21)6-4-12/h3-10H,1-2H3,(H2,24,25,26,27,28)
InChIKeyMNHUZPHYCONJDH-UHFFFAOYSA-N
XLogP4.69
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-(4-fluorophenyl)methyl]-7-methoxy-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine?
The IUPAC name of 2-[difluoro-(4-fluorophenyl)methyl]-7-methoxy-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine (CID 46892757) is 2-[difluoro-(4-fluorophenyl)methyl]-7-methoxy-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine.
What is the SMILES notation for 2-[difluoro-(4-fluorophenyl)methyl]-7-methoxy-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine?
The canonical SMILES for 2-[difluoro-(4-fluorophenyl)methyl]-7-methoxy-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine is COc1ccc2c(Nc3cc(C)[nH]n3)nc(C(F)(F)c3ccc(F)cc3)nc2c1.
What is the InChIKey of 2-[difluoro-(4-fluorophenyl)methyl]-7-methoxy-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine?
The InChIKey is MNHUZPHYCONJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O/c1-11-9-17(28-27-11)25-18-15-8-7-14(29-2)10-16(15)24-19(26-18)20(22,23)12-3-5-13(21)6-4-12/h3-10H,1-2H3,(H2,24,25,26,27,28).
What are the key properties of 2-[difluoro-(4-fluorophenyl)methyl]-7-methoxy-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine?
2-[difluoro-(4-fluorophenyl)methyl]-7-methoxy-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine has a molecular weight of 399.38 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro-(4-fluorophenyl)methyl]-7-methoxy-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine is sourced from PubChem (CID 46892757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).