[4-[5-tert-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(furan-2-yl)methanone

C24H26ClN7O2 — CID 652723

IUPAC[4-[5-tert-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESCC(C)(C)c1nc(N2CCN(C(=O)c3ccco3)CC2)c2nnn(Cc3ccccc3Cl)c2n1
InChIInChI=1S/C24H26ClN7O2/c1-24(2,3)23-26-20(30-10-12-31(13-11-30)22(33)18-9-6-14-34-18)19-21(27-23)32(29-28-19)15-16-7-4-5-8-17(16)25/h4-9,14H,10-13,15H2,1-3H3
InChIKeyXHFIJGWAJPCDKS-UHFFFAOYSA-N
MW479.97 g/mol
LogP3.78
Rot. Bonds4

About [4-[5-tert-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(furan-2-yl)methanone

[4-[5-tert-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 652723) has the molecular formula C24H26ClN7O2 and a molecular weight of 479.97 g/mol. Its IUPAC name is [4-[5-tert-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[5-tert-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(furan-2-yl)methanone
PubChem CID652723
Molecular FormulaC24H26ClN7O2
Molecular Weight479.97 g/mol
Exact Mass479.18
IUPAC Name[4-[5-tert-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESCC(C)(C)c1nc(N2CCN(C(=O)c3ccco3)CC2)c2nnn(Cc3ccccc3Cl)c2n1
InChIInChI=1S/C24H26ClN7O2/c1-24(2,3)23-26-20(30-10-12-31(13-11-30)22(33)18-9-6-14-34-18)19-21(27-23)32(29-28-19)15-16-7-4-5-8-17(16)25/h4-9,14H,10-13,15H2,1-3H3
InChIKeyXHFIJGWAJPCDKS-UHFFFAOYSA-N
XLogP3.78
TPSA93.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.97
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]furan-2-carboxamide
CID 71723578
{4-[2-(3-Fluoro-phenyl)-5,6-dimethyl-pyrazolo[1,5-a]pyrimidin-7-yl]-piperazin-1-yl}-furan-2-yl-methanone
CID 1434724
9-[(2,6-dichlorophenyl)methyl]-N-(furan-2-ylmethyl)purin-6-amine
CID 2336625
[4-(3-Benzyl-5-trifluoromethyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)-piperazin-1-yl]-furan-2-yl-methanone
CID 646876
{4-[2-(3-Fluoro-phenyl)-5-methyl-pyrazolo[1,5-a]pyrimidin-7-yl]-piperazin-1-yl}-furan-2-yl-methanone
CID 648347
1-(Furan-2-carbonyl)-4-{5-methyl-3-phenylpyrazolo[1,5-A]pyrimidin-7-YL}piperazine
CID 665558
7-(3-chlorobenzyl)-8-((4-(furan-2-carbonyl)piperazin-1-yl)methyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
CID 666650
7-[(4-Chlorophenyl)methyl]-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 667082
[4-[5-Tert-butyl-3-(phenylmethyl)-7-triazolo[4,5-d]pyrimidinyl]-1-piperazinyl]-(2-furanyl)methanone
CID 3228186
3-[(2-Chlorophenyl)methyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine
CID 44438079
N-(3-benzyl-5-phenyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)furan-2-carboxamide
CID 44590914
(4-(2,5-Dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl)(furan-2-yl)methanone
CID 665958

Frequently Asked Questions

What is the IUPAC name of [4-[5-tert-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-[5-tert-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(furan-2-yl)methanone (CID 652723) is [4-[5-tert-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[5-tert-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[5-tert-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(furan-2-yl)methanone is CC(C)(C)c1nc(N2CCN(C(=O)c3ccco3)CC2)c2nnn(Cc3ccccc3Cl)c2n1.
What is the InChIKey of [4-[5-tert-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is XHFIJGWAJPCDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN7O2/c1-24(2,3)23-26-20(30-10-12-31(13-11-30)22(33)18-9-6-14-34-18)19-21(27-23)32(29-28-19)15-16-7-4-5-8-17(16)25/h4-9,14H,10-13,15H2,1-3H3.
What are the key properties of [4-[5-tert-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(furan-2-yl)methanone?
[4-[5-tert-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 479.97 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-tert-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 652723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).