4-[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]quinazoline-8-carboxamide

C22H19F4N7O — CID 137442715

IUPAC4-[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]quinazoline-8-carboxamide
SMILESCc1[nH]ncc1CNc1nc(NCc2c(F)cccc2C(F)(F)F)c2cccc(C(N)=O)c2n1
InChIInChI=1S/C22H19F4N7O/c1-11-12(9-30-33-11)8-29-21-31-18-13(19(27)34)4-2-5-14(18)20(32-21)28-10-15-16(22(24,25)26)6-3-7-17(15)23/h2-7,9H,8,10H2,1H3,(H2,27,34)(H,30,33)(H2,28,29,31,32)
InChIKeyQMFFATABNJILJE-UHFFFAOYSA-N
MW473.43 g/mol
LogP4.14
Rot. Bonds7

About 4-[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]quinazoline-8-carboxamide

4-[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]quinazoline-8-carboxamide (PubChem CID 137442715) has the molecular formula C22H19F4N7O and a molecular weight of 473.43 g/mol. Its IUPAC name is 4-[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]quinazoline-8-carboxamide
PubChem CID137442715
Molecular FormulaC22H19F4N7O
Molecular Weight473.43 g/mol
Exact Mass473.16
IUPAC Name4-[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]quinazoline-8-carboxamide
SMILESCc1[nH]ncc1CNc1nc(NCc2c(F)cccc2C(F)(F)F)c2cccc(C(N)=O)c2n1
InChIInChI=1S/C22H19F4N7O/c1-11-12(9-30-33-11)8-29-21-31-18-13(19(27)34)4-2-5-14(18)20(32-21)28-10-15-16(22(24,25)26)6-3-7-17(15)23/h2-7,9H,8,10H2,1H3,(H2,27,34)(H,30,33)(H2,28,29,31,32)
InChIKeyQMFFATABNJILJE-UHFFFAOYSA-N
XLogP4.14
TPSA121.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.43
LogP ≤ 54.14
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-[(5-methyl-1H-pyrazol-4-yl)methylamino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]quinazoline-8-carboxamide (CID 137442715) is 4-[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]quinazoline-8-carboxamide is Cc1[nH]ncc1CNc1nc(NCc2c(F)cccc2C(F)(F)F)c2cccc(C(N)=O)c2n1.
What is the InChIKey of 4-[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]quinazoline-8-carboxamide?
The InChIKey is QMFFATABNJILJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N7O/c1-11-12(9-30-33-11)8-29-21-31-18-13(19(27)34)4-2-5-14(18)20(32-21)28-10-15-16(22(24,25)26)6-3-7-17(15)23/h2-7,9H,8,10H2,1H3,(H2,27,34)(H,30,33)(H2,28,29,31,32).
What are the key properties of 4-[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]quinazoline-8-carboxamide?
4-[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]quinazoline-8-carboxamide has a molecular weight of 473.43 g/mol, XLogP of 4.14, 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-[(5-methyl-1H-pyrazol-4-yl)methylamino]quinazoline-8-carboxamide is sourced from PubChem (CID 137442715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).