5-(4-fluorophenyl)-7-methoxy-N-[1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]ethyl]quinazolin-4-amine

C21H17F4N5O — CID 163214801

IUPAC5-(4-fluorophenyl)-7-methoxy-N-[1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]ethyl]quinazolin-4-amine
SMILESCOc1cc(-c2ccc(F)cc2)c2c(NC(C)c3cc(C(F)(F)F)n[nH]3)ncnc2c1
InChIInChI=1S/C21H17F4N5O/c1-11(16-9-18(30-29-16)21(23,24)25)28-20-19-15(12-3-5-13(22)6-4-12)7-14(31-2)8-17(19)26-10-27-20/h3-11H,1-2H3,(H,29,30)(H,26,27,28)
InChIKeySIPFEISOVIVKDU-UHFFFAOYSA-N
MW431.39 g/mol
LogP5.36
Rot. Bonds5

About 5-(4-fluorophenyl)-7-methoxy-N-[1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]ethyl]quinazolin-4-amine

5-(4-fluorophenyl)-7-methoxy-N-[1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]ethyl]quinazolin-4-amine (PubChem CID 163214801) has the molecular formula C21H17F4N5O and a molecular weight of 431.39 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-7-methoxy-N-[1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]ethyl]quinazolin-4-amine.

Molecular Properties

Compound Name5-(4-fluorophenyl)-7-methoxy-N-[1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]ethyl]quinazolin-4-amine
PubChem CID163214801
Molecular FormulaC21H17F4N5O
Molecular Weight431.39 g/mol
Exact Mass431.14
IUPAC Name5-(4-fluorophenyl)-7-methoxy-N-[1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]ethyl]quinazolin-4-amine
SMILESCOc1cc(-c2ccc(F)cc2)c2c(NC(C)c3cc(C(F)(F)F)n[nH]3)ncnc2c1
InChIInChI=1S/C21H17F4N5O/c1-11(16-9-18(30-29-16)21(23,24)25)28-20-19-15(12-3-5-13(22)6-4-12)7-14(31-2)8-17(19)26-10-27-20/h3-11H,1-2H3,(H,29,30)(H,26,27,28)
InChIKeySIPFEISOVIVKDU-UHFFFAOYSA-N
XLogP5.36
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.39
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-7-methoxy-N-[1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]ethyl]quinazolin-4-amine?
The IUPAC name of 5-(4-fluorophenyl)-7-methoxy-N-[1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]ethyl]quinazolin-4-amine (CID 163214801) is 5-(4-fluorophenyl)-7-methoxy-N-[1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]ethyl]quinazolin-4-amine.
What is the SMILES notation for 5-(4-fluorophenyl)-7-methoxy-N-[1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]ethyl]quinazolin-4-amine?
The canonical SMILES for 5-(4-fluorophenyl)-7-methoxy-N-[1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]ethyl]quinazolin-4-amine is COc1cc(-c2ccc(F)cc2)c2c(NC(C)c3cc(C(F)(F)F)n[nH]3)ncnc2c1.
What is the InChIKey of 5-(4-fluorophenyl)-7-methoxy-N-[1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]ethyl]quinazolin-4-amine?
The InChIKey is SIPFEISOVIVKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N5O/c1-11(16-9-18(30-29-16)21(23,24)25)28-20-19-15(12-3-5-13(22)6-4-12)7-14(31-2)8-17(19)26-10-27-20/h3-11H,1-2H3,(H,29,30)(H,26,27,28).
What are the key properties of 5-(4-fluorophenyl)-7-methoxy-N-[1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]ethyl]quinazolin-4-amine?
5-(4-fluorophenyl)-7-methoxy-N-[1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]ethyl]quinazolin-4-amine has a molecular weight of 431.39 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-7-methoxy-N-[1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]ethyl]quinazolin-4-amine is sourced from PubChem (CID 163214801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).