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

C10H9F6N5O — CID 145130129

IUPAC2-[(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCc1nn(CC(O)(C(F)(F)F)C(F)(F)F)c2ncnc(N)c12
InChIInChI=1S/C10H9F6N5O/c1-4-5-6(17)18-3-19-7(5)21(20-4)2-8(22,9(11,12)13)10(14,15)16/h3,22H,2H2,1H3,(H2,17,18,19)
InChIKeyNFZWBCMVGDBRFK-UHFFFAOYSA-N
MW329.20 g/mol
LogP1.57
Rot. Bonds2

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

2-[(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 145130129) has the molecular formula C10H9F6N5O and a molecular weight of 329.20 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.

Molecular Properties

Compound Name2-[(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID145130129
Molecular FormulaC10H9F6N5O
Molecular Weight329.20 g/mol
Exact Mass329.07
IUPAC Name2-[(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCc1nn(CC(O)(C(F)(F)F)C(F)(F)F)c2ncnc(N)c12
InChIInChI=1S/C10H9F6N5O/c1-4-5-6(17)18-3-19-7(5)21(20-4)2-8(22,9(11,12)13)10(14,15)16/h3,22H,2H2,1H3,(H2,17,18,19)
InChIKeyNFZWBCMVGDBRFK-UHFFFAOYSA-N
XLogP1.57
TPSA89.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 51.57
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?
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 (CID 145130129) is 2-[(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
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?
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 is 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?
The InChIKey is NFZWBCMVGDBRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F6N5O/c1-4-5-6(17)18-3-19-7(5)21(20-4)2-8(22,9(11,12)13)10(14,15)16/h3,22H,2H2,1H3,(H2,17,18,19).
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?
2-[(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 329.20 g/mol, XLogP of 1.57, 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 is sourced from PubChem (CID 145130129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).