9-cyclopropyl-6-[4-[2-(triazol-1-yl)ethyl]piperazin-1-yl]purine

C16H21N9 — CID 163344644

IUPAC9-cyclopropyl-6-[4-[2-(triazol-1-yl)ethyl]piperazin-1-yl]purine
SMILESc1cn(CCN2CCN(c3ncnc4c3ncn4C3CC3)CC2)nn1
InChIInChI=1S/C16H21N9/c1-2-13(1)25-12-19-14-15(17-11-18-16(14)25)23-8-5-22(6-9-23)7-10-24-4-3-20-21-24/h3-4,11-13H,1-2,5-10H2
InChIKeyKSAZWQVXJPSTRL-UHFFFAOYSA-N
MW339.41 g/mol
LogP0.57
Rot. Bonds5

About 9-cyclopropyl-6-[4-[2-(triazol-1-yl)ethyl]piperazin-1-yl]purine

9-cyclopropyl-6-[4-[2-(triazol-1-yl)ethyl]piperazin-1-yl]purine (PubChem CID 163344644) has the molecular formula C16H21N9 and a molecular weight of 339.41 g/mol. Its IUPAC name is 9-cyclopropyl-6-[4-[2-(triazol-1-yl)ethyl]piperazin-1-yl]purine.

Molecular Properties

Compound Name9-cyclopropyl-6-[4-[2-(triazol-1-yl)ethyl]piperazin-1-yl]purine
PubChem CID163344644
Molecular FormulaC16H21N9
Molecular Weight339.41 g/mol
Exact Mass339.19
IUPAC Name9-cyclopropyl-6-[4-[2-(triazol-1-yl)ethyl]piperazin-1-yl]purine
SMILESc1cn(CCN2CCN(c3ncnc4c3ncn4C3CC3)CC2)nn1
InChIInChI=1S/C16H21N9/c1-2-13(1)25-12-19-14-15(17-11-18-16(14)25)23-8-5-22(6-9-23)7-10-24-4-3-20-21-24/h3-4,11-13H,1-2,5-10H2
InChIKeyKSAZWQVXJPSTRL-UHFFFAOYSA-N
XLogP0.57
TPSA80.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 9-cyclopropyl-6-[4-[2-(triazol-1-yl)ethyl]piperazin-1-yl]purine?
The IUPAC name of 9-cyclopropyl-6-[4-[2-(triazol-1-yl)ethyl]piperazin-1-yl]purine (CID 163344644) is 9-cyclopropyl-6-[4-[2-(triazol-1-yl)ethyl]piperazin-1-yl]purine.
What is the SMILES notation for 9-cyclopropyl-6-[4-[2-(triazol-1-yl)ethyl]piperazin-1-yl]purine?
The canonical SMILES for 9-cyclopropyl-6-[4-[2-(triazol-1-yl)ethyl]piperazin-1-yl]purine is c1cn(CCN2CCN(c3ncnc4c3ncn4C3CC3)CC2)nn1.
What is the InChIKey of 9-cyclopropyl-6-[4-[2-(triazol-1-yl)ethyl]piperazin-1-yl]purine?
The InChIKey is KSAZWQVXJPSTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N9/c1-2-13(1)25-12-19-14-15(17-11-18-16(14)25)23-8-5-22(6-9-23)7-10-24-4-3-20-21-24/h3-4,11-13H,1-2,5-10H2.
What are the key properties of 9-cyclopropyl-6-[4-[2-(triazol-1-yl)ethyl]piperazin-1-yl]purine?
9-cyclopropyl-6-[4-[2-(triazol-1-yl)ethyl]piperazin-1-yl]purine has a molecular weight of 339.41 g/mol, XLogP of 0.57, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopropyl-6-[4-[2-(triazol-1-yl)ethyl]piperazin-1-yl]purine is sourced from PubChem (CID 163344644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).