3-[[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-3-fluorocyclobutane-1-carboxylic acid

C15H20FN5O2 — CID 166287904

IUPAC3-[[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-3-fluorocyclobutane-1-carboxylic acid
SMILESCC(C)(C)n1ncc2c(NCC3(F)CC(C(=O)O)C3)ncnc21
InChIInChI=1S/C15H20FN5O2/c1-14(2,3)21-12-10(6-20-21)11(18-8-19-12)17-7-15(16)4-9(5-15)13(22)23/h6,8-9H,4-5,7H2,1-3H3,(H,22,23)(H,17,18,19)
InChIKeyZJVCPCCQZGCRNV-UHFFFAOYSA-N
MW321.36 g/mol
LogP2.20
Rot. Bonds4

About 3-[[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-3-fluorocyclobutane-1-carboxylic acid

3-[[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-3-fluorocyclobutane-1-carboxylic acid (PubChem CID 166287904) has the molecular formula C15H20FN5O2 and a molecular weight of 321.36 g/mol. Its IUPAC name is 3-[[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-3-fluorocyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-3-fluorocyclobutane-1-carboxylic acid
PubChem CID166287904
Molecular FormulaC15H20FN5O2
Molecular Weight321.36 g/mol
Exact Mass321.16
IUPAC Name3-[[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-3-fluorocyclobutane-1-carboxylic acid
SMILESCC(C)(C)n1ncc2c(NCC3(F)CC(C(=O)O)C3)ncnc21
InChIInChI=1S/C15H20FN5O2/c1-14(2,3)21-12-10(6-20-21)11(18-8-19-12)17-7-15(16)4-9(5-15)13(22)23/h6,8-9H,4-5,7H2,1-3H3,(H,22,23)(H,17,18,19)
InChIKeyZJVCPCCQZGCRNV-UHFFFAOYSA-N
XLogP2.20
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-3-fluorocyclobutane-1-carboxylic acid?
The IUPAC name of 3-[[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-3-fluorocyclobutane-1-carboxylic acid (CID 166287904) is 3-[[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-3-fluorocyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-3-fluorocyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-3-fluorocyclobutane-1-carboxylic acid is CC(C)(C)n1ncc2c(NCC3(F)CC(C(=O)O)C3)ncnc21.
What is the InChIKey of 3-[[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-3-fluorocyclobutane-1-carboxylic acid?
The InChIKey is ZJVCPCCQZGCRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN5O2/c1-14(2,3)21-12-10(6-20-21)11(18-8-19-12)17-7-15(16)4-9(5-15)13(22)23/h6,8-9H,4-5,7H2,1-3H3,(H,22,23)(H,17,18,19).
What are the key properties of 3-[[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-3-fluorocyclobutane-1-carboxylic acid?
3-[[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-3-fluorocyclobutane-1-carboxylic acid has a molecular weight of 321.36 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-3-fluorocyclobutane-1-carboxylic acid is sourced from PubChem (CID 166287904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).