4-[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]-2-(1H-pyrazol-4-ylmethylamino)quinazoline-8-carboxamide

C21H17F4N7O — CID 137442681

IUPAC4-[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]-2-(1H-pyrazol-4-ylmethylamino)quinazoline-8-carboxamide
SMILESNC(=O)c1cccc2c(NCc3c(F)cccc3C(F)(F)F)nc(NCc3cn[nH]c3)nc12
InChIInChI=1S/C21H17F4N7O/c22-16-6-2-5-15(21(23,24)25)14(16)10-27-19-13-4-1-3-12(18(26)33)17(13)31-20(32-19)28-7-11-8-29-30-9-11/h1-6,8-9H,7,10H2,(H2,26,33)(H,29,30)(H2,27,28,31,32)
InChIKeyHSSGXIXMNATULP-UHFFFAOYSA-N
MW459.41 g/mol
LogP3.83
Rot. Bonds7

About 4-[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]-2-(1H-pyrazol-4-ylmethylamino)quinazoline-8-carboxamide

4-[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]-2-(1H-pyrazol-4-ylmethylamino)quinazoline-8-carboxamide (PubChem CID 137442681) has the molecular formula C21H17F4N7O and a molecular weight of 459.41 g/mol. Its IUPAC name is 4-[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]-2-(1H-pyrazol-4-ylmethylamino)quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]-2-(1H-pyrazol-4-ylmethylamino)quinazoline-8-carboxamide
PubChem CID137442681
Molecular FormulaC21H17F4N7O
Molecular Weight459.41 g/mol
Exact Mass459.14
IUPAC Name4-[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]-2-(1H-pyrazol-4-ylmethylamino)quinazoline-8-carboxamide
SMILESNC(=O)c1cccc2c(NCc3c(F)cccc3C(F)(F)F)nc(NCc3cn[nH]c3)nc12
InChIInChI=1S/C21H17F4N7O/c22-16-6-2-5-15(21(23,24)25)14(16)10-27-19-13-4-1-3-12(18(26)33)17(13)31-20(32-19)28-7-11-8-29-30-9-11/h1-6,8-9H,7,10H2,(H2,26,33)(H,29,30)(H2,27,28,31,32)
InChIKeyHSSGXIXMNATULP-UHFFFAOYSA-N
XLogP3.83
TPSA121.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.41
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]-2-(1H-pyrazol-4-ylmethylamino)quinazoline-8-carboxamide?
The IUPAC name of 4-[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]-2-(1H-pyrazol-4-ylmethylamino)quinazoline-8-carboxamide (CID 137442681) is 4-[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]-2-(1H-pyrazol-4-ylmethylamino)quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]-2-(1H-pyrazol-4-ylmethylamino)quinazoline-8-carboxamide?
The canonical SMILES for 4-[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]-2-(1H-pyrazol-4-ylmethylamino)quinazoline-8-carboxamide is NC(=O)c1cccc2c(NCc3c(F)cccc3C(F)(F)F)nc(NCc3cn[nH]c3)nc12.
What is the InChIKey of 4-[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]-2-(1H-pyrazol-4-ylmethylamino)quinazoline-8-carboxamide?
The InChIKey is HSSGXIXMNATULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N7O/c22-16-6-2-5-15(21(23,24)25)14(16)10-27-19-13-4-1-3-12(18(26)33)17(13)31-20(32-19)28-7-11-8-29-30-9-11/h1-6,8-9H,7,10H2,(H2,26,33)(H,29,30)(H2,27,28,31,32).
What are the key properties of 4-[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]-2-(1H-pyrazol-4-ylmethylamino)quinazoline-8-carboxamide?
4-[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]-2-(1H-pyrazol-4-ylmethylamino)quinazoline-8-carboxamide has a molecular weight of 459.41 g/mol, XLogP of 3.83, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]-2-(1H-pyrazol-4-ylmethylamino)quinazoline-8-carboxamide is sourced from PubChem (CID 137442681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).