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

C18H23F3N6O3 — CID 170591817

IUPAC[5-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-cyclobutyl-4-(oxolan-3-ylmethoxy)pyrazol-3-yl]methanol
SMILESNc1nc(Nc2c(OCC3CCOC3)c(CO)nn2C2CCC2)ncc1C(F)(F)F
InChIInChI=1S/C18H23F3N6O3/c19-18(20,21)12-6-23-17(24-15(12)22)25-16-14(30-9-10-4-5-29-8-10)13(7-28)26-27(16)11-2-1-3-11/h6,10-11,28H,1-5,7-9H2,(H3,22,23,24,25)
InChIKeyLUXYKGAXEOACSD-UHFFFAOYSA-N
MW428.42 g/mol
LogP2.65
Rot. Bonds7

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

[5-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-cyclobutyl-4-(oxolan-3-ylmethoxy)pyrazol-3-yl]methanol (PubChem CID 170591817) has the molecular formula C18H23F3N6O3 and a molecular weight of 428.42 g/mol. Its IUPAC name is [5-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-cyclobutyl-4-(oxolan-3-ylmethoxy)pyrazol-3-yl]methanol.

Molecular Properties

Compound Name[5-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-cyclobutyl-4-(oxolan-3-ylmethoxy)pyrazol-3-yl]methanol
PubChem CID170591817
Molecular FormulaC18H23F3N6O3
Molecular Weight428.42 g/mol
Exact Mass428.18
IUPAC Name[5-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-cyclobutyl-4-(oxolan-3-ylmethoxy)pyrazol-3-yl]methanol
SMILESNc1nc(Nc2c(OCC3CCOC3)c(CO)nn2C2CCC2)ncc1C(F)(F)F
InChIInChI=1S/C18H23F3N6O3/c19-18(20,21)12-6-23-17(24-15(12)22)25-16-14(30-9-10-4-5-29-8-10)13(7-28)26-27(16)11-2-1-3-11/h6,10-11,28H,1-5,7-9H2,(H3,22,23,24,25)
InChIKeyLUXYKGAXEOACSD-UHFFFAOYSA-N
XLogP2.65
TPSA120.34 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 52.65
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]-1-cyclobutyl-4-(oxolan-3-ylmethoxy)pyrazol-3-yl]methanol?
The IUPAC name of [5-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-cyclobutyl-4-(oxolan-3-ylmethoxy)pyrazol-3-yl]methanol (CID 170591817) is [5-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-cyclobutyl-4-(oxolan-3-ylmethoxy)pyrazol-3-yl]methanol.
What is the SMILES notation for [5-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-cyclobutyl-4-(oxolan-3-ylmethoxy)pyrazol-3-yl]methanol?
The canonical SMILES for [5-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-cyclobutyl-4-(oxolan-3-ylmethoxy)pyrazol-3-yl]methanol is Nc1nc(Nc2c(OCC3CCOC3)c(CO)nn2C2CCC2)ncc1C(F)(F)F.
What is the InChIKey of [5-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-cyclobutyl-4-(oxolan-3-ylmethoxy)pyrazol-3-yl]methanol?
The InChIKey is LUXYKGAXEOACSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N6O3/c19-18(20,21)12-6-23-17(24-15(12)22)25-16-14(30-9-10-4-5-29-8-10)13(7-28)26-27(16)11-2-1-3-11/h6,10-11,28H,1-5,7-9H2,(H3,22,23,24,25).
What are the key properties of [5-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-cyclobutyl-4-(oxolan-3-ylmethoxy)pyrazol-3-yl]methanol?
[5-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-cyclobutyl-4-(oxolan-3-ylmethoxy)pyrazol-3-yl]methanol has a molecular weight of 428.42 g/mol, XLogP of 2.65, 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]-1-cyclobutyl-4-(oxolan-3-ylmethoxy)pyrazol-3-yl]methanol is sourced from PubChem (CID 170591817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).