2-[methyl(7H-purin-6-yl)amino]-1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethanone

C16H18N6OS — CID 97313680

IUPAC2-[methyl(7H-purin-6-yl)amino]-1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethanone
SMILESCN(CC(=O)N1CCC[C@H]1c1ccsc1)c1ncnc2nc[nH]c12
InChIInChI=1S/C16H18N6OS/c1-21(16-14-15(18-9-17-14)19-10-20-16)7-13(23)22-5-2-3-12(22)11-4-6-24-8-11/h4,6,8-10,12H,2-3,5,7H2,1H3,(H,17,18,19,20)/t12-/m0/s1
InChIKeyHIXVDANILSZYGP-LBPRGKRZSA-N
MW342.43 g/mol
LogP2.21
Rot. Bonds4

About 2-[methyl(7H-purin-6-yl)amino]-1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethanone

2-[methyl(7H-purin-6-yl)amino]-1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethanone (PubChem CID 97313680) has the molecular formula C16H18N6OS and a molecular weight of 342.43 g/mol. Its IUPAC name is 2-[methyl(7H-purin-6-yl)amino]-1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[methyl(7H-purin-6-yl)amino]-1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethanone
PubChem CID97313680
Molecular FormulaC16H18N6OS
Molecular Weight342.43 g/mol
Exact Mass342.13
IUPAC Name2-[methyl(7H-purin-6-yl)amino]-1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethanone
SMILESCN(CC(=O)N1CCC[C@H]1c1ccsc1)c1ncnc2nc[nH]c12
InChIInChI=1S/C16H18N6OS/c1-21(16-14-15(18-9-17-14)19-10-20-16)7-13(23)22-5-2-3-12(22)11-4-6-24-8-11/h4,6,8-10,12H,2-3,5,7H2,1H3,(H,17,18,19,20)/t12-/m0/s1
InChIKeyHIXVDANILSZYGP-LBPRGKRZSA-N
XLogP2.21
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl(7H-purin-6-yl)amino]-1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[methyl(7H-purin-6-yl)amino]-1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethanone (CID 97313680) is 2-[methyl(7H-purin-6-yl)amino]-1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[methyl(7H-purin-6-yl)amino]-1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[methyl(7H-purin-6-yl)amino]-1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethanone is CN(CC(=O)N1CCC[C@H]1c1ccsc1)c1ncnc2nc[nH]c12.
What is the InChIKey of 2-[methyl(7H-purin-6-yl)amino]-1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethanone?
The InChIKey is HIXVDANILSZYGP-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18N6OS/c1-21(16-14-15(18-9-17-14)19-10-20-16)7-13(23)22-5-2-3-12(22)11-4-6-24-8-11/h4,6,8-10,12H,2-3,5,7H2,1H3,(H,17,18,19,20)/t12-/m0/s1.
What are the key properties of 2-[methyl(7H-purin-6-yl)amino]-1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethanone?
2-[methyl(7H-purin-6-yl)amino]-1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethanone has a molecular weight of 342.43 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(7H-purin-6-yl)amino]-1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 97313680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).