7-(1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine

C16H22N8 — CID 70726118

IUPAC7-(1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCc1nn(C)c2ncnc(N3CCc4nnc(C(C)C)n4CC3)c12
InChIInChI=1S/C16H22N8/c1-10(2)14-20-19-12-5-6-23(7-8-24(12)14)16-13-11(3)21-22(4)15(13)17-9-18-16/h9-10H,5-8H2,1-4H3
InChIKeyUQZOCGJYJBHMPR-UHFFFAOYSA-N
MW326.41 g/mol
LogP1.45
Rot. Bonds2

About 7-(1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine

7-(1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (PubChem CID 70726118) has the molecular formula C16H22N8 and a molecular weight of 326.41 g/mol. Its IUPAC name is 7-(1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.

Molecular Properties

Compound Name7-(1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
PubChem CID70726118
Molecular FormulaC16H22N8
Molecular Weight326.41 g/mol
Exact Mass326.20
IUPAC Name7-(1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCc1nn(C)c2ncnc(N3CCc4nnc(C(C)C)n4CC3)c12
InChIInChI=1S/C16H22N8/c1-10(2)14-20-19-12-5-6-23(7-8-24(12)14)16-13-11(3)21-22(4)15(13)17-9-18-16/h9-10H,5-8H2,1-4H3
InChIKeyUQZOCGJYJBHMPR-UHFFFAOYSA-N
XLogP1.45
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-(1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The IUPAC name of 7-(1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (CID 70726118) is 7-(1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.
What is the SMILES notation for 7-(1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The canonical SMILES for 7-(1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is Cc1nn(C)c2ncnc(N3CCc4nnc(C(C)C)n4CC3)c12.
What is the InChIKey of 7-(1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The InChIKey is UQZOCGJYJBHMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N8/c1-10(2)14-20-19-12-5-6-23(7-8-24(12)14)16-13-11(3)21-22(4)15(13)17-9-18-16/h9-10H,5-8H2,1-4H3.
What are the key properties of 7-(1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
7-(1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine has a molecular weight of 326.41 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is sourced from PubChem (CID 70726118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).