2-[(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;ethane

C12H15F6N5O — CID 145130128

IUPAC2-[(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;ethane
SMILESCC.Cc1nn(CC(O)(C(F)(F)F)C(F)(F)F)c2ncnc(N)c12
InChIInChI=1S/C10H9F6N5O.C2H6/c1-4-5-6(17)18-3-19-7(5)21(20-4)2-8(22,9(11,12)13)10(14,15)16;1-2/h3,22H,2H2,1H3,(H2,17,18,19);1-2H3
InChIKeyKIWWYRUSJTUFSS-UHFFFAOYSA-N
MW359.27 g/mol
LogP2.60
Rot. Bonds2

About 2-[(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;ethane

2-[(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;ethane (PubChem CID 145130128) has the molecular formula C12H15F6N5O and a molecular weight of 359.27 g/mol. Its IUPAC name is 2-[(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;ethane.

Molecular Properties

Compound Name2-[(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;ethane
PubChem CID145130128
Molecular FormulaC12H15F6N5O
Molecular Weight359.27 g/mol
Exact Mass359.12
IUPAC Name2-[(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;ethane
SMILESCC.Cc1nn(CC(O)(C(F)(F)F)C(F)(F)F)c2ncnc(N)c12
InChIInChI=1S/C10H9F6N5O.C2H6/c1-4-5-6(17)18-3-19-7(5)21(20-4)2-8(22,9(11,12)13)10(14,15)16;1-2/h3,22H,2H2,1H3,(H2,17,18,19);1-2H3
InChIKeyKIWWYRUSJTUFSS-UHFFFAOYSA-N
XLogP2.60
TPSA89.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.27
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;ethane?
The IUPAC name of 2-[(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;ethane (CID 145130128) is 2-[(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;ethane.
What is the SMILES notation for 2-[(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;ethane?
The canonical SMILES for 2-[(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;ethane is CC.Cc1nn(CC(O)(C(F)(F)F)C(F)(F)F)c2ncnc(N)c12.
What is the InChIKey of 2-[(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;ethane?
The InChIKey is KIWWYRUSJTUFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F6N5O.C2H6/c1-4-5-6(17)18-3-19-7(5)21(20-4)2-8(22,9(11,12)13)10(14,15)16;1-2/h3,22H,2H2,1H3,(H2,17,18,19);1-2H3.
What are the key properties of 2-[(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;ethane?
2-[(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;ethane has a molecular weight of 359.27 g/mol, XLogP of 2.60, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;ethane is sourced from PubChem (CID 145130128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).