4-[1-[2,6-di(propan-2-yl)purin-9-yl]ethyl]-1,2-thiazole

C16H21N5S — CID 176927861

IUPAC4-[1-[2,6-di(propan-2-yl)purin-9-yl]ethyl]-1,2-thiazole
SMILESCC(C)c1nc(C(C)C)c2ncn(C(C)c3cnsc3)c2n1
InChIInChI=1S/C16H21N5S/c1-9(2)13-14-16(20-15(19-13)10(3)4)21(8-17-14)11(5)12-6-18-22-7-12/h6-11H,1-5H3
InChIKeyDCNNLKJAZBGWKH-UHFFFAOYSA-N
MW315.45 g/mol
LogP4.14
Rot. Bonds4

About 4-[1-[2,6-di(propan-2-yl)purin-9-yl]ethyl]-1,2-thiazole

4-[1-[2,6-di(propan-2-yl)purin-9-yl]ethyl]-1,2-thiazole (PubChem CID 176927861) has the molecular formula C16H21N5S and a molecular weight of 315.45 g/mol. Its IUPAC name is 4-[1-[2,6-di(propan-2-yl)purin-9-yl]ethyl]-1,2-thiazole.

Molecular Properties

Compound Name4-[1-[2,6-di(propan-2-yl)purin-9-yl]ethyl]-1,2-thiazole
PubChem CID176927861
Molecular FormulaC16H21N5S
Molecular Weight315.45 g/mol
Exact Mass315.15
IUPAC Name4-[1-[2,6-di(propan-2-yl)purin-9-yl]ethyl]-1,2-thiazole
SMILESCC(C)c1nc(C(C)C)c2ncn(C(C)c3cnsc3)c2n1
InChIInChI=1S/C16H21N5S/c1-9(2)13-14-16(20-15(19-13)10(3)4)21(8-17-14)11(5)12-6-18-22-7-12/h6-11H,1-5H3
InChIKeyDCNNLKJAZBGWKH-UHFFFAOYSA-N
XLogP4.14
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.45
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethane;4-propan-2-yl-1,2-thiazole
CID 142062830
1-[[2,6-di(propan-2-yl)purin-9-yl]methyl]cyclopropane-1-carboxamide
CID 176927591
9-(oxolan-2-yl)-2,6-di(propan-2-yl)purine
CID 176926702
6,9-di(propan-2-yl)-2-(1H-pyrazol-4-yl)purine
CID 156513442
2,6,8,9-tetra(propan-2-yl)purine
CID 176767202
2,6,8-tri(propan-2-yl)imidazo[1,5-a][1,3,5]triazine
CID 170938160
5-chloro-2,4-di(propan-2-yl)pyrimidine
CID 121312283
ethane;4-[(2-methyl-6-propan-2-ylpurin-9-yl)methyl]-1,3-thiazole
CID 176927566
3-(6-butan-2-yl-2-propan-2-ylpurin-9-yl)propanenitrile;9-(cyclopropylmethyl)-2,6-di(propan-2-yl)purine
CID 176927044
N,N-dimethyl-1-[3-[(1S)-1-phenylethyl]imidazo[4,5-b]pyrazin-5-yl]methanamine
CID 68819049
6-methoxy-9-(1-phenylethyl)purine
CID 102458485
5-tert-butyl-2,4-di(propan-2-yl)pyrimidine
CID 176827560

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2,6-di(propan-2-yl)purin-9-yl]ethyl]-1,2-thiazole?
The IUPAC name of 4-[1-[2,6-di(propan-2-yl)purin-9-yl]ethyl]-1,2-thiazole (CID 176927861) is 4-[1-[2,6-di(propan-2-yl)purin-9-yl]ethyl]-1,2-thiazole.
What is the SMILES notation for 4-[1-[2,6-di(propan-2-yl)purin-9-yl]ethyl]-1,2-thiazole?
The canonical SMILES for 4-[1-[2,6-di(propan-2-yl)purin-9-yl]ethyl]-1,2-thiazole is CC(C)c1nc(C(C)C)c2ncn(C(C)c3cnsc3)c2n1.
What is the InChIKey of 4-[1-[2,6-di(propan-2-yl)purin-9-yl]ethyl]-1,2-thiazole?
The InChIKey is DCNNLKJAZBGWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5S/c1-9(2)13-14-16(20-15(19-13)10(3)4)21(8-17-14)11(5)12-6-18-22-7-12/h6-11H,1-5H3.
What are the key properties of 4-[1-[2,6-di(propan-2-yl)purin-9-yl]ethyl]-1,2-thiazole?
4-[1-[2,6-di(propan-2-yl)purin-9-yl]ethyl]-1,2-thiazole has a molecular weight of 315.45 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2,6-di(propan-2-yl)purin-9-yl]ethyl]-1,2-thiazole is sourced from PubChem (CID 176927861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).