1-[3-(fluoromethyl)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol

C14H18F4N6O — CID 67989598

IUPAC1-[3-(fluoromethyl)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol
SMILESCNc1nc(Nc2cn(CC(C)(C)O)nc2CF)ncc1C(F)(F)F
InChIInChI=1S/C14H18F4N6O/c1-13(2,25)7-24-6-10(9(4-15)23-24)21-12-20-5-8(14(16,17)18)11(19-3)22-12/h5-6,25H,4,7H2,1-3H3,(H2,19,20,21,22)
InChIKeyZYHTWLRZHAZULK-UHFFFAOYSA-N
MW362.33 g/mol
LogP2.72
Rot. Bonds6

About 1-[3-(fluoromethyl)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol

1-[3-(fluoromethyl)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol (PubChem CID 67989598) has the molecular formula C14H18F4N6O and a molecular weight of 362.33 g/mol. Its IUPAC name is 1-[3-(fluoromethyl)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[3-(fluoromethyl)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol
PubChem CID67989598
Molecular FormulaC14H18F4N6O
Molecular Weight362.33 g/mol
Exact Mass362.15
IUPAC Name1-[3-(fluoromethyl)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol
SMILESCNc1nc(Nc2cn(CC(C)(C)O)nc2CF)ncc1C(F)(F)F
InChIInChI=1S/C14H18F4N6O/c1-13(2,25)7-24-6-10(9(4-15)23-24)21-12-20-5-8(14(16,17)18)11(19-3)22-12/h5-6,25H,4,7H2,1-3H3,(H2,19,20,21,22)
InChIKeyZYHTWLRZHAZULK-UHFFFAOYSA-N
XLogP2.72
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(fluoromethyl)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[3-(fluoromethyl)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol (CID 67989598) is 1-[3-(fluoromethyl)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[3-(fluoromethyl)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[3-(fluoromethyl)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol is CNc1nc(Nc2cn(CC(C)(C)O)nc2CF)ncc1C(F)(F)F.
What is the InChIKey of 1-[3-(fluoromethyl)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol?
The InChIKey is ZYHTWLRZHAZULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F4N6O/c1-13(2,25)7-24-6-10(9(4-15)23-24)21-12-20-5-8(14(16,17)18)11(19-3)22-12/h5-6,25H,4,7H2,1-3H3,(H2,19,20,21,22).
What are the key properties of 1-[3-(fluoromethyl)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol?
1-[3-(fluoromethyl)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol has a molecular weight of 362.33 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(fluoromethyl)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 67989598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).