9-[[(2-ethyl-1,3-thiazol-5-yl)methyl-methylamino]methyl]-N-propan-2-ylpurin-6-amine

C16H23N7S — CID 91642522

IUPAC9-[[(2-ethyl-1,3-thiazol-5-yl)methyl-methylamino]methyl]-N-propan-2-ylpurin-6-amine
SMILESCCc1ncc(CN(C)Cn2cnc3c(NC(C)C)ncnc32)s1
InChIInChI=1S/C16H23N7S/c1-5-13-17-6-12(24-13)7-22(4)10-23-9-20-14-15(21-11(2)3)18-8-19-16(14)23/h6,8-9,11H,5,7,10H2,1-4H3,(H,18,19,21)
InChIKeyZXLBGOHXRLMGAF-UHFFFAOYSA-N
MW345.48 g/mol
LogP2.76
Rot. Bonds7

About 9-[[(2-ethyl-1,3-thiazol-5-yl)methyl-methylamino]methyl]-N-propan-2-ylpurin-6-amine

9-[[(2-ethyl-1,3-thiazol-5-yl)methyl-methylamino]methyl]-N-propan-2-ylpurin-6-amine (PubChem CID 91642522) has the molecular formula C16H23N7S and a molecular weight of 345.48 g/mol. Its IUPAC name is 9-[[(2-ethyl-1,3-thiazol-5-yl)methyl-methylamino]methyl]-N-propan-2-ylpurin-6-amine.

Molecular Properties

Compound Name9-[[(2-ethyl-1,3-thiazol-5-yl)methyl-methylamino]methyl]-N-propan-2-ylpurin-6-amine
PubChem CID91642522
Molecular FormulaC16H23N7S
Molecular Weight345.48 g/mol
Exact Mass345.17
IUPAC Name9-[[(2-ethyl-1,3-thiazol-5-yl)methyl-methylamino]methyl]-N-propan-2-ylpurin-6-amine
SMILESCCc1ncc(CN(C)Cn2cnc3c(NC(C)C)ncnc32)s1
InChIInChI=1S/C16H23N7S/c1-5-13-17-6-12(24-13)7-22(4)10-23-9-20-14-15(21-11(2)3)18-8-19-16(14)23/h6,8-9,11H,5,7,10H2,1-4H3,(H,18,19,21)
InChIKeyZXLBGOHXRLMGAF-UHFFFAOYSA-N
XLogP2.76
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-[[(2-ethyl-1,3-thiazol-5-yl)methyl-methylamino]methyl]-N-propan-2-ylpurin-6-amine?
The IUPAC name of 9-[[(2-ethyl-1,3-thiazol-5-yl)methyl-methylamino]methyl]-N-propan-2-ylpurin-6-amine (CID 91642522) is 9-[[(2-ethyl-1,3-thiazol-5-yl)methyl-methylamino]methyl]-N-propan-2-ylpurin-6-amine.
What is the SMILES notation for 9-[[(2-ethyl-1,3-thiazol-5-yl)methyl-methylamino]methyl]-N-propan-2-ylpurin-6-amine?
The canonical SMILES for 9-[[(2-ethyl-1,3-thiazol-5-yl)methyl-methylamino]methyl]-N-propan-2-ylpurin-6-amine is CCc1ncc(CN(C)Cn2cnc3c(NC(C)C)ncnc32)s1.
What is the InChIKey of 9-[[(2-ethyl-1,3-thiazol-5-yl)methyl-methylamino]methyl]-N-propan-2-ylpurin-6-amine?
The InChIKey is ZXLBGOHXRLMGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7S/c1-5-13-17-6-12(24-13)7-22(4)10-23-9-20-14-15(21-11(2)3)18-8-19-16(14)23/h6,8-9,11H,5,7,10H2,1-4H3,(H,18,19,21).
What are the key properties of 9-[[(2-ethyl-1,3-thiazol-5-yl)methyl-methylamino]methyl]-N-propan-2-ylpurin-6-amine?
9-[[(2-ethyl-1,3-thiazol-5-yl)methyl-methylamino]methyl]-N-propan-2-ylpurin-6-amine has a molecular weight of 345.48 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[(2-ethyl-1,3-thiazol-5-yl)methyl-methylamino]methyl]-N-propan-2-ylpurin-6-amine is sourced from PubChem (CID 91642522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).