4-(azepan-1-yl)-3-methoxy-1,6-dimethylpyrazolo[5,4-d]pyrimidine;ethane

C16H27N5O — CID 178105537

IUPAC4-(azepan-1-yl)-3-methoxy-1,6-dimethylpyrazolo[5,4-d]pyrimidine;ethane
SMILESCC.COc1nn(C)c2nc(C)nc(N3CCCCCC3)c12
InChIInChI=1S/C14H21N5O.C2H6/c1-10-15-12-11(14(20-3)17-18(12)2)13(16-10)19-8-6-4-5-7-9-19;1-2/h4-9H2,1-3H3;1-2H3
InChIKeyWDCWMDLSSHCUDS-UHFFFAOYSA-N
MW305.43 g/mol
LogP3.09
Rot. Bonds2

About 4-(azepan-1-yl)-3-methoxy-1,6-dimethylpyrazolo[5,4-d]pyrimidine;ethane

4-(azepan-1-yl)-3-methoxy-1,6-dimethylpyrazolo[5,4-d]pyrimidine;ethane (PubChem CID 178105537) has the molecular formula C16H27N5O and a molecular weight of 305.43 g/mol. Its IUPAC name is 4-(azepan-1-yl)-3-methoxy-1,6-dimethylpyrazolo[5,4-d]pyrimidine;ethane.

Molecular Properties

Compound Name4-(azepan-1-yl)-3-methoxy-1,6-dimethylpyrazolo[5,4-d]pyrimidine;ethane
PubChem CID178105537
Molecular FormulaC16H27N5O
Molecular Weight305.43 g/mol
Exact Mass305.22
IUPAC Name4-(azepan-1-yl)-3-methoxy-1,6-dimethylpyrazolo[5,4-d]pyrimidine;ethane
SMILESCC.COc1nn(C)c2nc(C)nc(N3CCCCCC3)c12
InChIInChI=1S/C14H21N5O.C2H6/c1-10-15-12-11(14(20-3)17-18(12)2)13(16-10)19-8-6-4-5-7-9-19;1-2/h4-9H2,1-3H3;1-2H3
InChIKeyWDCWMDLSSHCUDS-UHFFFAOYSA-N
XLogP3.09
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.43
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-tert-butyl-3-methoxy-1H-pyrazolo[3,4-d]pyrimidin-4-ylamine
CID 59633537
1-Ethyl-3-(1-methylpiperidin-4-yl)oxypyrazolo[3,4-d]pyrimidin-4-amine
CID 70828542
4-methoxy-N,N-dimethyl-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-6-amine
CID 70835820
3-Methoxy-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 139493674
3-Methoxy-1-(3-methylhexan-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 139502556
ethane;3-methoxy-N,1-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
CID 153343290
3-Bromo-1-butyl-4-methoxypyrazolo[5,4-d]pyrimidine
CID 162353030
ethane;5-methoxy-N,N,6-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 162521815
3-Methoxy-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 163729731
3-Methoxy-1-(2-methylbutan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 166676708
4-Methoxy-2,6-dimethylpyrazolo[3,4-d]pyrimidine
CID 172584055
ethane;3-methoxy-6-methyl-4-(3-methylpiperidin-1-yl)-1H-pyrazolo[5,4-d]pyrimidine
CID 178044970

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-3-methoxy-1,6-dimethylpyrazolo[5,4-d]pyrimidine;ethane?
The IUPAC name of 4-(azepan-1-yl)-3-methoxy-1,6-dimethylpyrazolo[5,4-d]pyrimidine;ethane (CID 178105537) is 4-(azepan-1-yl)-3-methoxy-1,6-dimethylpyrazolo[5,4-d]pyrimidine;ethane.
What is the SMILES notation for 4-(azepan-1-yl)-3-methoxy-1,6-dimethylpyrazolo[5,4-d]pyrimidine;ethane?
The canonical SMILES for 4-(azepan-1-yl)-3-methoxy-1,6-dimethylpyrazolo[5,4-d]pyrimidine;ethane is CC.COc1nn(C)c2nc(C)nc(N3CCCCCC3)c12.
What is the InChIKey of 4-(azepan-1-yl)-3-methoxy-1,6-dimethylpyrazolo[5,4-d]pyrimidine;ethane?
The InChIKey is WDCWMDLSSHCUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O.C2H6/c1-10-15-12-11(14(20-3)17-18(12)2)13(16-10)19-8-6-4-5-7-9-19;1-2/h4-9H2,1-3H3;1-2H3.
What are the key properties of 4-(azepan-1-yl)-3-methoxy-1,6-dimethylpyrazolo[5,4-d]pyrimidine;ethane?
4-(azepan-1-yl)-3-methoxy-1,6-dimethylpyrazolo[5,4-d]pyrimidine;ethane has a molecular weight of 305.43 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-3-methoxy-1,6-dimethylpyrazolo[5,4-d]pyrimidine;ethane is sourced from PubChem (CID 178105537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).