[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]methanol

C20H16F3N5O — CID 46893125

IUPAC[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]methanol
SMILESCc1cc(Nc2nc(C(F)(F)c3ccc(F)cc3)nc3cc(CO)ccc23)n[nH]1
InChIInChI=1S/C20H16F3N5O/c1-11-8-17(28-27-11)25-18-15-7-2-12(10-29)9-16(15)24-19(26-18)20(22,23)13-3-5-14(21)6-4-13/h2-9,29H,10H2,1H3,(H2,24,25,26,27,28)
InChIKeyOXROCHBQCQWKQM-UHFFFAOYSA-N
MW399.38 g/mol
LogP4.18
Rot. Bonds5

About [2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]methanol

[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]methanol (PubChem CID 46893125) has the molecular formula C20H16F3N5O and a molecular weight of 399.38 g/mol. Its IUPAC name is [2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]methanol.

Molecular Properties

Compound Name[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]methanol
PubChem CID46893125
Molecular FormulaC20H16F3N5O
Molecular Weight399.38 g/mol
Exact Mass399.13
IUPAC Name[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]methanol
SMILESCc1cc(Nc2nc(C(F)(F)c3ccc(F)cc3)nc3cc(CO)ccc23)n[nH]1
InChIInChI=1S/C20H16F3N5O/c1-11-8-17(28-27-11)25-18-15-7-2-12(10-29)9-16(15)24-19(26-18)20(22,23)13-3-5-14(21)6-4-13/h2-9,29H,10H2,1H3,(H2,24,25,26,27,28)
InChIKeyOXROCHBQCQWKQM-UHFFFAOYSA-N
XLogP4.18
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]methanol?
The IUPAC name of [2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]methanol (CID 46893125) is [2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]methanol.
What is the SMILES notation for [2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]methanol?
The canonical SMILES for [2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]methanol is Cc1cc(Nc2nc(C(F)(F)c3ccc(F)cc3)nc3cc(CO)ccc23)n[nH]1.
What is the InChIKey of [2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]methanol?
The InChIKey is OXROCHBQCQWKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O/c1-11-8-17(28-27-11)25-18-15-7-2-12(10-29)9-16(15)24-19(26-18)20(22,23)13-3-5-14(21)6-4-13/h2-9,29H,10H2,1H3,(H2,24,25,26,27,28).
What are the key properties of [2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]methanol?
[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]methanol has a molecular weight of 399.38 g/mol, XLogP of 4.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]methanol is sourced from PubChem (CID 46893125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).