1-[(5R)-3-fluoro-5-[3-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

C15H19FN6O — CID 130291104

IUPAC1-[(5R)-3-fluoro-5-[3-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(F)C[C@@H](n2nc(C)c3c(NC)ncnc32)C1
InChIInChI=1S/C15H19FN6O/c1-4-12(23)21-6-10(16)5-11(7-21)22-15-13(9(2)20-22)14(17-3)18-8-19-15/h4,8,10-11H,1,5-7H2,2-3H3,(H,17,18,19)/t10?,11-/m1/s1
InChIKeyCVBXTNYPUJPIHI-RRKGBCIJSA-N
MW318.36 g/mol
LogP1.47
Rot. Bonds3

About 1-[(5R)-3-fluoro-5-[3-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[(5R)-3-fluoro-5-[3-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 130291104) has the molecular formula C15H19FN6O and a molecular weight of 318.36 g/mol. Its IUPAC name is 1-[(5R)-3-fluoro-5-[3-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(5R)-3-fluoro-5-[3-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID130291104
Molecular FormulaC15H19FN6O
Molecular Weight318.36 g/mol
Exact Mass318.16
IUPAC Name1-[(5R)-3-fluoro-5-[3-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(F)C[C@@H](n2nc(C)c3c(NC)ncnc32)C1
InChIInChI=1S/C15H19FN6O/c1-4-12(23)21-6-10(16)5-11(7-21)22-15-13(9(2)20-22)14(17-3)18-8-19-15/h4,8,10-11H,1,5-7H2,2-3H3,(H,17,18,19)/t10?,11-/m1/s1
InChIKeyCVBXTNYPUJPIHI-RRKGBCIJSA-N
XLogP1.47
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-3-fluoro-5-[3-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(5R)-3-fluoro-5-[3-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 130291104) is 1-[(5R)-3-fluoro-5-[3-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(5R)-3-fluoro-5-[3-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(5R)-3-fluoro-5-[3-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(F)C[C@@H](n2nc(C)c3c(NC)ncnc32)C1.
What is the InChIKey of 1-[(5R)-3-fluoro-5-[3-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is CVBXTNYPUJPIHI-RRKGBCIJSA-N. The full InChI is InChI=1S/C15H19FN6O/c1-4-12(23)21-6-10(16)5-11(7-21)22-15-13(9(2)20-22)14(17-3)18-8-19-15/h4,8,10-11H,1,5-7H2,2-3H3,(H,17,18,19)/t10?,11-/m1/s1.
What are the key properties of 1-[(5R)-3-fluoro-5-[3-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
1-[(5R)-3-fluoro-5-[3-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 318.36 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-3-fluoro-5-[3-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 130291104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).