2-[[2-(quinolin-6-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]ethanol

C20H17N7OS — CID 117085003

IUPAC2-[[2-(quinolin-6-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]ethanol
SMILESOCCNc1nc(Nc2ccc3ncccc3c2)nc2c1ncn2-c1ccsc1
InChIInChI=1S/C20H17N7OS/c28-8-7-22-18-17-19(27(12-23-17)15-5-9-29-11-15)26-20(25-18)24-14-3-4-16-13(10-14)2-1-6-21-16/h1-6,9-12,28H,7-8H2,(H2,22,24,25,26)
InChIKeyYXSUNDRQZAIFBA-UHFFFAOYSA-N
MW403.47 g/mol
LogP3.57
Rot. Bonds6

About 2-[[2-(quinolin-6-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]ethanol

2-[[2-(quinolin-6-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]ethanol (PubChem CID 117085003) has the molecular formula C20H17N7OS and a molecular weight of 403.47 g/mol. Its IUPAC name is 2-[[2-(quinolin-6-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[2-(quinolin-6-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]ethanol
PubChem CID117085003
Molecular FormulaC20H17N7OS
Molecular Weight403.47 g/mol
Exact Mass403.12
IUPAC Name2-[[2-(quinolin-6-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]ethanol
SMILESOCCNc1nc(Nc2ccc3ncccc3c2)nc2c1ncn2-c1ccsc1
InChIInChI=1S/C20H17N7OS/c28-8-7-22-18-17-19(27(12-23-17)15-5-9-29-11-15)26-20(25-18)24-14-3-4-16-13(10-14)2-1-6-21-16/h1-6,9-12,28H,7-8H2,(H2,22,24,25,26)
InChIKeyYXSUNDRQZAIFBA-UHFFFAOYSA-N
XLogP3.57
TPSA100.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(quinolin-6-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]ethanol?
The IUPAC name of 2-[[2-(quinolin-6-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]ethanol (CID 117085003) is 2-[[2-(quinolin-6-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]ethanol.
What is the SMILES notation for 2-[[2-(quinolin-6-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]ethanol?
The canonical SMILES for 2-[[2-(quinolin-6-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]ethanol is OCCNc1nc(Nc2ccc3ncccc3c2)nc2c1ncn2-c1ccsc1.
What is the InChIKey of 2-[[2-(quinolin-6-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]ethanol?
The InChIKey is YXSUNDRQZAIFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7OS/c28-8-7-22-18-17-19(27(12-23-17)15-5-9-29-11-15)26-20(25-18)24-14-3-4-16-13(10-14)2-1-6-21-16/h1-6,9-12,28H,7-8H2,(H2,22,24,25,26).
What are the key properties of 2-[[2-(quinolin-6-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]ethanol?
2-[[2-(quinolin-6-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]ethanol has a molecular weight of 403.47 g/mol, XLogP of 3.57, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(quinolin-6-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]ethanol is sourced from PubChem (CID 117085003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).