4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2,6-difluorobenzaldehyde

C15H13F2N5O — CID 24905235

IUPAC4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2,6-difluorobenzaldehyde
SMILESCC(C)n1nc(-c2cc(F)c(C=O)c(F)c2)c2c(N)ncnc21
InChIInChI=1S/C15H13F2N5O/c1-7(2)22-15-12(14(18)19-6-20-15)13(21-22)8-3-10(16)9(5-23)11(17)4-8/h3-7H,1-2H3,(H2,18,19,20)
InChIKeyCNWAVQYSQHXMCH-UHFFFAOYSA-N
MW317.30 g/mol
LogP2.75
Rot. Bonds3

About 4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2,6-difluorobenzaldehyde

4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2,6-difluorobenzaldehyde (PubChem CID 24905235) has the molecular formula C15H13F2N5O and a molecular weight of 317.30 g/mol. Its IUPAC name is 4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2,6-difluorobenzaldehyde.

Molecular Properties

Compound Name4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2,6-difluorobenzaldehyde
PubChem CID24905235
Molecular FormulaC15H13F2N5O
Molecular Weight317.30 g/mol
Exact Mass317.11
IUPAC Name4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2,6-difluorobenzaldehyde
SMILESCC(C)n1nc(-c2cc(F)c(C=O)c(F)c2)c2c(N)ncnc21
InChIInChI=1S/C15H13F2N5O/c1-7(2)22-15-12(14(18)19-6-20-15)13(21-22)8-3-10(16)9(5-23)11(17)4-8/h3-7H,1-2H3,(H2,18,19,20)
InChIKeyCNWAVQYSQHXMCH-UHFFFAOYSA-N
XLogP2.75
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2,6-difluorobenzaldehyde?
The IUPAC name of 4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2,6-difluorobenzaldehyde (CID 24905235) is 4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2,6-difluorobenzaldehyde.
What is the SMILES notation for 4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2,6-difluorobenzaldehyde?
The canonical SMILES for 4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2,6-difluorobenzaldehyde is CC(C)n1nc(-c2cc(F)c(C=O)c(F)c2)c2c(N)ncnc21.
What is the InChIKey of 4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2,6-difluorobenzaldehyde?
The InChIKey is CNWAVQYSQHXMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N5O/c1-7(2)22-15-12(14(18)19-6-20-15)13(21-22)8-3-10(16)9(5-23)11(17)4-8/h3-7H,1-2H3,(H2,18,19,20).
What are the key properties of 4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2,6-difluorobenzaldehyde?
4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2,6-difluorobenzaldehyde has a molecular weight of 317.30 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2,6-difluorobenzaldehyde is sourced from PubChem (CID 24905235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).