3-[(5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]azepan-2-one

C14H19N5O — CID 162629690

IUPAC3-[(5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]azepan-2-one
SMILESCc1nc2ccnn2c(NC2CCCCNC2=O)c1C
InChIInChI=1S/C14H19N5O/c1-9-10(2)17-12-6-8-16-19(12)13(9)18-11-5-3-4-7-15-14(11)20/h6,8,11,18H,3-5,7H2,1-2H3,(H,15,20)
InChIKeyKRRQBPYGGVQQAE-UHFFFAOYSA-N
MW273.34 g/mol
LogP1.43
Rot. Bonds2

About 3-[(5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]azepan-2-one

3-[(5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]azepan-2-one (PubChem CID 162629690) has the molecular formula C14H19N5O and a molecular weight of 273.34 g/mol. Its IUPAC name is 3-[(5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]azepan-2-one.

Molecular Properties

Compound Name3-[(5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]azepan-2-one
PubChem CID162629690
Molecular FormulaC14H19N5O
Molecular Weight273.34 g/mol
Exact Mass273.16
IUPAC Name3-[(5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]azepan-2-one
SMILESCc1nc2ccnn2c(NC2CCCCNC2=O)c1C
InChIInChI=1S/C14H19N5O/c1-9-10(2)17-12-6-8-16-19(12)13(9)18-11-5-3-4-7-15-14(11)20/h6,8,11,18H,3-5,7H2,1-2H3,(H,15,20)
InChIKeyKRRQBPYGGVQQAE-UHFFFAOYSA-N
XLogP1.43
TPSA71.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]azepan-2-one?
The IUPAC name of 3-[(5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]azepan-2-one (CID 162629690) is 3-[(5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]azepan-2-one.
What is the SMILES notation for 3-[(5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]azepan-2-one?
The canonical SMILES for 3-[(5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]azepan-2-one is Cc1nc2ccnn2c(NC2CCCCNC2=O)c1C.
What is the InChIKey of 3-[(5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]azepan-2-one?
The InChIKey is KRRQBPYGGVQQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O/c1-9-10(2)17-12-6-8-16-19(12)13(9)18-11-5-3-4-7-15-14(11)20/h6,8,11,18H,3-5,7H2,1-2H3,(H,15,20).
What are the key properties of 3-[(5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]azepan-2-one?
3-[(5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]azepan-2-one has a molecular weight of 273.34 g/mol, XLogP of 1.43, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]azepan-2-one is sourced from PubChem (CID 162629690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).