9-ethyl-6-[4-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]piperazin-1-yl]purine

C20H28N8 — CID 171997251

IUPAC9-ethyl-6-[4-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]piperazin-1-yl]purine
SMILESCCn1cnc2c(N3CCN(Cc4nn(C)c5c4CCCC5)CC3)ncnc21
InChIInChI=1S/C20H28N8/c1-3-27-14-23-18-19(27)21-13-22-20(18)28-10-8-26(9-11-28)12-16-15-6-4-5-7-17(15)25(2)24-16/h13-14H,3-12H2,1-2H3
InChIKeyWEVJPYXMBVASOY-UHFFFAOYSA-N
MW380.50 g/mol
LogP1.78
Rot. Bonds4

About 9-ethyl-6-[4-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]piperazin-1-yl]purine

9-ethyl-6-[4-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]piperazin-1-yl]purine (PubChem CID 171997251) has the molecular formula C20H28N8 and a molecular weight of 380.50 g/mol. Its IUPAC name is 9-ethyl-6-[4-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]piperazin-1-yl]purine.

Molecular Properties

Compound Name9-ethyl-6-[4-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]piperazin-1-yl]purine
PubChem CID171997251
Molecular FormulaC20H28N8
Molecular Weight380.50 g/mol
Exact Mass380.24
IUPAC Name9-ethyl-6-[4-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]piperazin-1-yl]purine
SMILESCCn1cnc2c(N3CCN(Cc4nn(C)c5c4CCCC5)CC3)ncnc21
InChIInChI=1S/C20H28N8/c1-3-27-14-23-18-19(27)21-13-22-20(18)28-10-8-26(9-11-28)12-16-15-6-4-5-7-17(15)25(2)24-16/h13-14H,3-12H2,1-2H3
InChIKeyWEVJPYXMBVASOY-UHFFFAOYSA-N
XLogP1.78
TPSA67.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-ethyl-6-[4-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]piperazin-1-yl]purine?
The IUPAC name of 9-ethyl-6-[4-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]piperazin-1-yl]purine (CID 171997251) is 9-ethyl-6-[4-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]piperazin-1-yl]purine.
What is the SMILES notation for 9-ethyl-6-[4-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]piperazin-1-yl]purine?
The canonical SMILES for 9-ethyl-6-[4-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]piperazin-1-yl]purine is CCn1cnc2c(N3CCN(Cc4nn(C)c5c4CCCC5)CC3)ncnc21.
What is the InChIKey of 9-ethyl-6-[4-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]piperazin-1-yl]purine?
The InChIKey is WEVJPYXMBVASOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N8/c1-3-27-14-23-18-19(27)21-13-22-20(18)28-10-8-26(9-11-28)12-16-15-6-4-5-7-17(15)25(2)24-16/h13-14H,3-12H2,1-2H3.
What are the key properties of 9-ethyl-6-[4-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]piperazin-1-yl]purine?
9-ethyl-6-[4-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]piperazin-1-yl]purine has a molecular weight of 380.50 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-6-[4-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]piperazin-1-yl]purine is sourced from PubChem (CID 171997251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).