[4-(3-benzyl-5-tert-butyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(furan-2-yl)methanone

C24H27N7O2 — CID 3228186

IUPAC[4-(3-benzyl-5-tert-butyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(furan-2-yl)methanone
SMILESCC(C)(C)c1nc(N2CCN(C(=O)c3ccco3)CC2)c2nnn(Cc3ccccc3)c2n1
InChIInChI=1S/C24H27N7O2/c1-24(2,3)23-25-20(29-11-13-30(14-12-29)22(32)18-10-7-15-33-18)19-21(26-23)31(28-27-19)16-17-8-5-4-6-9-17/h4-10,15H,11-14,16H2,1-3H3
InChIKeyPITQDHHHZHJSFE-UHFFFAOYSA-N
MW445.53 g/mol
LogP3.12
Rot. Bonds4

About [4-(3-benzyl-5-tert-butyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(furan-2-yl)methanone

[4-(3-benzyl-5-tert-butyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 3228186) has the molecular formula C24H27N7O2 and a molecular weight of 445.53 g/mol. Its IUPAC name is [4-(3-benzyl-5-tert-butyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-(3-benzyl-5-tert-butyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(furan-2-yl)methanone
PubChem CID3228186
Molecular FormulaC24H27N7O2
Molecular Weight445.53 g/mol
Exact Mass445.22
IUPAC Name[4-(3-benzyl-5-tert-butyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(furan-2-yl)methanone
SMILESCC(C)(C)c1nc(N2CCN(C(=O)c3ccco3)CC2)c2nnn(Cc3ccccc3)c2n1
InChIInChI=1S/C24H27N7O2/c1-24(2,3)23-25-20(29-11-13-30(14-12-29)22(32)18-10-7-15-33-18)19-21(26-23)31(28-27-19)16-17-8-5-4-6-9-17/h4-10,15H,11-14,16H2,1-3H3
InChIKeyPITQDHHHZHJSFE-UHFFFAOYSA-N
XLogP3.12
TPSA93.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-(3-benzyl-5-tert-butyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-(3-benzyl-5-tert-butyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(furan-2-yl)methanone (CID 3228186) is [4-(3-benzyl-5-tert-butyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-(3-benzyl-5-tert-butyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-(3-benzyl-5-tert-butyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(furan-2-yl)methanone is CC(C)(C)c1nc(N2CCN(C(=O)c3ccco3)CC2)c2nnn(Cc3ccccc3)c2n1.
What is the InChIKey of [4-(3-benzyl-5-tert-butyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is PITQDHHHZHJSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O2/c1-24(2,3)23-25-20(29-11-13-30(14-12-29)22(32)18-10-7-15-33-18)19-21(26-23)31(28-27-19)16-17-8-5-4-6-9-17/h4-10,15H,11-14,16H2,1-3H3.
What are the key properties of [4-(3-benzyl-5-tert-butyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(furan-2-yl)methanone?
[4-(3-benzyl-5-tert-butyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 445.53 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-benzyl-5-tert-butyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 3228186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).