[1-[9-thiophen-3-yl-6-(3,4,5-trimethoxyanilino)purin-2-yl]pyrrolidin-2-yl]methanol

C23H26N6O4S — CID 117085577

IUPAC[1-[9-thiophen-3-yl-6-(3,4,5-trimethoxyanilino)purin-2-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(Nc2nc(N3CCCC3CO)nc3c2ncn3-c2ccsc2)cc(OC)c1OC
InChIInChI=1S/C23H26N6O4S/c1-31-17-9-14(10-18(32-2)20(17)33-3)25-21-19-22(29(13-24-19)16-6-8-34-12-16)27-23(26-21)28-7-4-5-15(28)11-30/h6,8-10,12-13,15,30H,4-5,7,11H2,1-3H3,(H,25,26,27)
InChIKeyICQZVQSSCFMZSQ-UHFFFAOYSA-N
MW482.57 g/mol
LogP3.61
Rot. Bonds8

About [1-[9-thiophen-3-yl-6-(3,4,5-trimethoxyanilino)purin-2-yl]pyrrolidin-2-yl]methanol

[1-[9-thiophen-3-yl-6-(3,4,5-trimethoxyanilino)purin-2-yl]pyrrolidin-2-yl]methanol (PubChem CID 117085577) has the molecular formula C23H26N6O4S and a molecular weight of 482.57 g/mol. Its IUPAC name is [1-[9-thiophen-3-yl-6-(3,4,5-trimethoxyanilino)purin-2-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[1-[9-thiophen-3-yl-6-(3,4,5-trimethoxyanilino)purin-2-yl]pyrrolidin-2-yl]methanol
PubChem CID117085577
Molecular FormulaC23H26N6O4S
Molecular Weight482.57 g/mol
Exact Mass482.17
IUPAC Name[1-[9-thiophen-3-yl-6-(3,4,5-trimethoxyanilino)purin-2-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(Nc2nc(N3CCCC3CO)nc3c2ncn3-c2ccsc2)cc(OC)c1OC
InChIInChI=1S/C23H26N6O4S/c1-31-17-9-14(10-18(32-2)20(17)33-3)25-21-19-22(29(13-24-19)16-6-8-34-12-16)27-23(26-21)28-7-4-5-15(28)11-30/h6,8-10,12-13,15,30H,4-5,7,11H2,1-3H3,(H,25,26,27)
InChIKeyICQZVQSSCFMZSQ-UHFFFAOYSA-N
XLogP3.61
TPSA106.79 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.57
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [1-[9-thiophen-3-yl-6-(3,4,5-trimethoxyanilino)purin-2-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [1-[9-thiophen-3-yl-6-(3,4,5-trimethoxyanilino)purin-2-yl]pyrrolidin-2-yl]methanol (CID 117085577) is [1-[9-thiophen-3-yl-6-(3,4,5-trimethoxyanilino)purin-2-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [1-[9-thiophen-3-yl-6-(3,4,5-trimethoxyanilino)purin-2-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [1-[9-thiophen-3-yl-6-(3,4,5-trimethoxyanilino)purin-2-yl]pyrrolidin-2-yl]methanol is COc1cc(Nc2nc(N3CCCC3CO)nc3c2ncn3-c2ccsc2)cc(OC)c1OC.
What is the InChIKey of [1-[9-thiophen-3-yl-6-(3,4,5-trimethoxyanilino)purin-2-yl]pyrrolidin-2-yl]methanol?
The InChIKey is ICQZVQSSCFMZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O4S/c1-31-17-9-14(10-18(32-2)20(17)33-3)25-21-19-22(29(13-24-19)16-6-8-34-12-16)27-23(26-21)28-7-4-5-15(28)11-30/h6,8-10,12-13,15,30H,4-5,7,11H2,1-3H3,(H,25,26,27).
What are the key properties of [1-[9-thiophen-3-yl-6-(3,4,5-trimethoxyanilino)purin-2-yl]pyrrolidin-2-yl]methanol?
[1-[9-thiophen-3-yl-6-(3,4,5-trimethoxyanilino)purin-2-yl]pyrrolidin-2-yl]methanol has a molecular weight of 482.57 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[9-thiophen-3-yl-6-(3,4,5-trimethoxyanilino)purin-2-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 117085577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).