1-(azepan-1-yl)-3-[(1,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-2-ol

C17H28N6O — CID 70765533

IUPAC1-(azepan-1-yl)-3-[(1,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-2-ol
SMILESCc1nc(NCC(O)CN2CCCCCC2)c2c(C)nn(C)c2n1
InChIInChI=1S/C17H28N6O/c1-12-15-16(19-13(2)20-17(15)22(3)21-12)18-10-14(24)11-23-8-6-4-5-7-9-23/h14,24H,4-11H2,1-3H3,(H,18,19,20)
InChIKeyNASMVTGLPJGBHW-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.63
Rot. Bonds5

About 1-(azepan-1-yl)-3-[(1,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-2-ol

1-(azepan-1-yl)-3-[(1,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-2-ol (PubChem CID 70765533) has the molecular formula C17H28N6O and a molecular weight of 332.45 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-[(1,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-2-ol.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-[(1,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-2-ol
PubChem CID70765533
Molecular FormulaC17H28N6O
Molecular Weight332.45 g/mol
Exact Mass332.23
IUPAC Name1-(azepan-1-yl)-3-[(1,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-2-ol
SMILESCc1nc(NCC(O)CN2CCCCCC2)c2c(C)nn(C)c2n1
InChIInChI=1S/C17H28N6O/c1-12-15-16(19-13(2)20-17(15)22(3)21-12)18-10-14(24)11-23-8-6-4-5-7-9-23/h14,24H,4-11H2,1-3H3,(H,18,19,20)
InChIKeyNASMVTGLPJGBHW-UHFFFAOYSA-N
XLogP1.63
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-[(1,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-2-ol?
The IUPAC name of 1-(azepan-1-yl)-3-[(1,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-2-ol (CID 70765533) is 1-(azepan-1-yl)-3-[(1,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-2-ol.
What is the SMILES notation for 1-(azepan-1-yl)-3-[(1,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-2-ol?
The canonical SMILES for 1-(azepan-1-yl)-3-[(1,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-2-ol is Cc1nc(NCC(O)CN2CCCCCC2)c2c(C)nn(C)c2n1.
What is the InChIKey of 1-(azepan-1-yl)-3-[(1,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-2-ol?
The InChIKey is NASMVTGLPJGBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O/c1-12-15-16(19-13(2)20-17(15)22(3)21-12)18-10-14(24)11-23-8-6-4-5-7-9-23/h14,24H,4-11H2,1-3H3,(H,18,19,20).
What are the key properties of 1-(azepan-1-yl)-3-[(1,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-2-ol?
1-(azepan-1-yl)-3-[(1,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-2-ol has a molecular weight of 332.45 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-[(1,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-2-ol is sourced from PubChem (CID 70765533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).