7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-benzyltriazolo[4,5-d]pyrimidine

C23H23N7O2 — CID 649317

IUPAC7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-benzyltriazolo[4,5-d]pyrimidine
SMILESc1ccc(Cn2nnc3c(N4CCN(Cc5ccc6c(c5)OCO6)CC4)ncnc32)cc1
InChIInChI=1S/C23H23N7O2/c1-2-4-17(5-3-1)14-30-23-21(26-27-30)22(24-15-25-23)29-10-8-28(9-11-29)13-18-6-7-19-20(12-18)32-16-31-19/h1-7,12,15H,8-11,13-14,16H2
InChIKeyFKKAMXNRHZMICI-UHFFFAOYSA-N
MW429.48 g/mol
LogP2.32
Rot. Bonds5

About 7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-benzyltriazolo[4,5-d]pyrimidine

7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-benzyltriazolo[4,5-d]pyrimidine (PubChem CID 649317) has the molecular formula C23H23N7O2 and a molecular weight of 429.48 g/mol. Its IUPAC name is 7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-benzyltriazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-benzyltriazolo[4,5-d]pyrimidine
PubChem CID649317
Molecular FormulaC23H23N7O2
Molecular Weight429.48 g/mol
Exact Mass429.19
IUPAC Name7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-benzyltriazolo[4,5-d]pyrimidine
SMILESc1ccc(Cn2nnc3c(N4CCN(Cc5ccc6c(c5)OCO6)CC4)ncnc32)cc1
InChIInChI=1S/C23H23N7O2/c1-2-4-17(5-3-1)14-30-23-21(26-27-30)22(24-15-25-23)29-10-8-28(9-11-29)13-18-6-7-19-20(12-18)32-16-31-19/h1-7,12,15H,8-11,13-14,16H2
InChIKeyFKKAMXNRHZMICI-UHFFFAOYSA-N
XLogP2.32
TPSA81.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-benzyltriazolo[4,5-d]pyrimidine?
The IUPAC name of 7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-benzyltriazolo[4,5-d]pyrimidine (CID 649317) is 7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-benzyltriazolo[4,5-d]pyrimidine.
What is the SMILES notation for 7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-benzyltriazolo[4,5-d]pyrimidine?
The canonical SMILES for 7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-benzyltriazolo[4,5-d]pyrimidine is c1ccc(Cn2nnc3c(N4CCN(Cc5ccc6c(c5)OCO6)CC4)ncnc32)cc1.
What is the InChIKey of 7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-benzyltriazolo[4,5-d]pyrimidine?
The InChIKey is FKKAMXNRHZMICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O2/c1-2-4-17(5-3-1)14-30-23-21(26-27-30)22(24-15-25-23)29-10-8-28(9-11-29)13-18-6-7-19-20(12-18)32-16-31-19/h1-7,12,15H,8-11,13-14,16H2.
What are the key properties of 7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-benzyltriazolo[4,5-d]pyrimidine?
7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-benzyltriazolo[4,5-d]pyrimidine has a molecular weight of 429.48 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-benzyltriazolo[4,5-d]pyrimidine is sourced from PubChem (CID 649317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).