3-[1-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

C20H27N7 — CID 162631394

IUPAC3-[1-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCc1nc2ccnn2c(N2CCC(c3nnc4n3CCCCC4)CC2)c1C
InChIInChI=1S/C20H27N7/c1-14-15(2)22-17-7-10-21-27(17)20(14)25-12-8-16(9-13-25)19-24-23-18-6-4-3-5-11-26(18)19/h7,10,16H,3-6,8-9,11-13H2,1-2H3
InChIKeyJDXRZRDRPACNQX-UHFFFAOYSA-N
MW365.49 g/mol
LogP3.05
Rot. Bonds2

About 3-[1-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

3-[1-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 162631394) has the molecular formula C20H27N7 and a molecular weight of 365.49 g/mol. Its IUPAC name is 3-[1-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-[1-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID162631394
Molecular FormulaC20H27N7
Molecular Weight365.49 g/mol
Exact Mass365.23
IUPAC Name3-[1-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCc1nc2ccnn2c(N2CCC(c3nnc4n3CCCCC4)CC2)c1C
InChIInChI=1S/C20H27N7/c1-14-15(2)22-17-7-10-21-27(17)20(14)25-12-8-16(9-13-25)19-24-23-18-6-4-3-5-11-26(18)19/h7,10,16H,3-6,8-9,11-13H2,1-2H3
InChIKeyJDXRZRDRPACNQX-UHFFFAOYSA-N
XLogP3.05
TPSA64.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.49
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[1-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-[1-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 162631394) is 3-[1-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-[1-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-[1-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is Cc1nc2ccnn2c(N2CCC(c3nnc4n3CCCCC4)CC2)c1C.
What is the InChIKey of 3-[1-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is JDXRZRDRPACNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7/c1-14-15(2)22-17-7-10-21-27(17)20(14)25-12-8-16(9-13-25)19-24-23-18-6-4-3-5-11-26(18)19/h7,10,16H,3-6,8-9,11-13H2,1-2H3.
What are the key properties of 3-[1-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-[1-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 365.49 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 162631394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).