[5-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-(oxolan-3-ylmethoxy)-1-propan-2-ylpyrazol-3-yl]methanol

C17H23F3N6O3 — CID 170591867

IUPAC[5-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-(oxolan-3-ylmethoxy)-1-propan-2-ylpyrazol-3-yl]methanol
SMILESCC(C)n1nc(CO)c(OCC2CCOC2)c1Nc1ncc(C(F)(F)F)c(N)n1
InChIInChI=1S/C17H23F3N6O3/c1-9(2)26-15(24-16-22-5-11(14(21)23-16)17(18,19)20)13(12(6-27)25-26)29-8-10-3-4-28-7-10/h5,9-10,27H,3-4,6-8H2,1-2H3,(H3,21,22,23,24)
InChIKeyVKXYABUJDXWUKG-UHFFFAOYSA-N
MW416.40 g/mol
LogP2.51
Rot. Bonds7

About [5-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-(oxolan-3-ylmethoxy)-1-propan-2-ylpyrazol-3-yl]methanol

[5-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-(oxolan-3-ylmethoxy)-1-propan-2-ylpyrazol-3-yl]methanol (PubChem CID 170591867) has the molecular formula C17H23F3N6O3 and a molecular weight of 416.40 g/mol. Its IUPAC name is [5-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-(oxolan-3-ylmethoxy)-1-propan-2-ylpyrazol-3-yl]methanol.

Molecular Properties

Compound Name[5-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-(oxolan-3-ylmethoxy)-1-propan-2-ylpyrazol-3-yl]methanol
PubChem CID170591867
Molecular FormulaC17H23F3N6O3
Molecular Weight416.40 g/mol
Exact Mass416.18
IUPAC Name[5-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-(oxolan-3-ylmethoxy)-1-propan-2-ylpyrazol-3-yl]methanol
SMILESCC(C)n1nc(CO)c(OCC2CCOC2)c1Nc1ncc(C(F)(F)F)c(N)n1
InChIInChI=1S/C17H23F3N6O3/c1-9(2)26-15(24-16-22-5-11(14(21)23-16)17(18,19)20)13(12(6-27)25-26)29-8-10-3-4-28-7-10/h5,9-10,27H,3-4,6-8H2,1-2H3,(H3,21,22,23,24)
InChIKeyVKXYABUJDXWUKG-UHFFFAOYSA-N
XLogP2.51
TPSA120.34 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [5-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-(oxolan-3-ylmethoxy)-1-propan-2-ylpyrazol-3-yl]methanol?
The IUPAC name of [5-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-(oxolan-3-ylmethoxy)-1-propan-2-ylpyrazol-3-yl]methanol (CID 170591867) is [5-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-(oxolan-3-ylmethoxy)-1-propan-2-ylpyrazol-3-yl]methanol.
What is the SMILES notation for [5-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-(oxolan-3-ylmethoxy)-1-propan-2-ylpyrazol-3-yl]methanol?
The canonical SMILES for [5-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-(oxolan-3-ylmethoxy)-1-propan-2-ylpyrazol-3-yl]methanol is CC(C)n1nc(CO)c(OCC2CCOC2)c1Nc1ncc(C(F)(F)F)c(N)n1.
What is the InChIKey of [5-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-(oxolan-3-ylmethoxy)-1-propan-2-ylpyrazol-3-yl]methanol?
The InChIKey is VKXYABUJDXWUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N6O3/c1-9(2)26-15(24-16-22-5-11(14(21)23-16)17(18,19)20)13(12(6-27)25-26)29-8-10-3-4-28-7-10/h5,9-10,27H,3-4,6-8H2,1-2H3,(H3,21,22,23,24).
What are the key properties of [5-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-(oxolan-3-ylmethoxy)-1-propan-2-ylpyrazol-3-yl]methanol?
[5-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-(oxolan-3-ylmethoxy)-1-propan-2-ylpyrazol-3-yl]methanol has a molecular weight of 416.40 g/mol, XLogP of 2.51, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-(oxolan-3-ylmethoxy)-1-propan-2-ylpyrazol-3-yl]methanol is sourced from PubChem (CID 170591867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).