4-tert-butyl-2-[[4-[9-(oxolan-2-ylmethyl)purin-6-yl]piperazin-1-yl]methyl]-1,3-thiazole

C22H31N7OS — CID 171334767

IUPAC4-tert-butyl-2-[[4-[9-(oxolan-2-ylmethyl)purin-6-yl]piperazin-1-yl]methyl]-1,3-thiazole
SMILESCC(C)(C)c1csc(CN2CCN(c3ncnc4c3ncn4CC3CCCO3)CC2)n1
InChIInChI=1S/C22H31N7OS/c1-22(2,3)17-13-31-18(26-17)12-27-6-8-28(9-7-27)20-19-21(24-14-23-20)29(15-25-19)11-16-5-4-10-30-16/h13-16H,4-12H2,1-3H3
InChIKeyQOEXGKCMQQNWMX-UHFFFAOYSA-N
MW441.61 g/mol
LogP3.08
Rot. Bonds5

About 4-tert-butyl-2-[[4-[9-(oxolan-2-ylmethyl)purin-6-yl]piperazin-1-yl]methyl]-1,3-thiazole

4-tert-butyl-2-[[4-[9-(oxolan-2-ylmethyl)purin-6-yl]piperazin-1-yl]methyl]-1,3-thiazole (PubChem CID 171334767) has the molecular formula C22H31N7OS and a molecular weight of 441.61 g/mol. Its IUPAC name is 4-tert-butyl-2-[[4-[9-(oxolan-2-ylmethyl)purin-6-yl]piperazin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-tert-butyl-2-[[4-[9-(oxolan-2-ylmethyl)purin-6-yl]piperazin-1-yl]methyl]-1,3-thiazole
PubChem CID171334767
Molecular FormulaC22H31N7OS
Molecular Weight441.61 g/mol
Exact Mass441.23
IUPAC Name4-tert-butyl-2-[[4-[9-(oxolan-2-ylmethyl)purin-6-yl]piperazin-1-yl]methyl]-1,3-thiazole
SMILESCC(C)(C)c1csc(CN2CCN(c3ncnc4c3ncn4CC3CCCO3)CC2)n1
InChIInChI=1S/C22H31N7OS/c1-22(2,3)17-13-31-18(26-17)12-27-6-8-28(9-7-27)20-19-21(24-14-23-20)29(15-25-19)11-16-5-4-10-30-16/h13-16H,4-12H2,1-3H3
InChIKeyQOEXGKCMQQNWMX-UHFFFAOYSA-N
XLogP3.08
TPSA72.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.61
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[[4-[9-(oxolan-2-ylmethyl)purin-6-yl]piperazin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 4-tert-butyl-2-[[4-[9-(oxolan-2-ylmethyl)purin-6-yl]piperazin-1-yl]methyl]-1,3-thiazole (CID 171334767) is 4-tert-butyl-2-[[4-[9-(oxolan-2-ylmethyl)purin-6-yl]piperazin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 4-tert-butyl-2-[[4-[9-(oxolan-2-ylmethyl)purin-6-yl]piperazin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 4-tert-butyl-2-[[4-[9-(oxolan-2-ylmethyl)purin-6-yl]piperazin-1-yl]methyl]-1,3-thiazole is CC(C)(C)c1csc(CN2CCN(c3ncnc4c3ncn4CC3CCCO3)CC2)n1.
What is the InChIKey of 4-tert-butyl-2-[[4-[9-(oxolan-2-ylmethyl)purin-6-yl]piperazin-1-yl]methyl]-1,3-thiazole?
The InChIKey is QOEXGKCMQQNWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7OS/c1-22(2,3)17-13-31-18(26-17)12-27-6-8-28(9-7-27)20-19-21(24-14-23-20)29(15-25-19)11-16-5-4-10-30-16/h13-16H,4-12H2,1-3H3.
What are the key properties of 4-tert-butyl-2-[[4-[9-(oxolan-2-ylmethyl)purin-6-yl]piperazin-1-yl]methyl]-1,3-thiazole?
4-tert-butyl-2-[[4-[9-(oxolan-2-ylmethyl)purin-6-yl]piperazin-1-yl]methyl]-1,3-thiazole has a molecular weight of 441.61 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[[4-[9-(oxolan-2-ylmethyl)purin-6-yl]piperazin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 171334767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).