[1-[6-(pyridin-3-ylmethylamino)-9-thiophen-3-ylpurin-2-yl]pyrrolidin-2-yl]methanol

C20H21N7OS — CID 117081623

IUPAC[1-[6-(pyridin-3-ylmethylamino)-9-thiophen-3-ylpurin-2-yl]pyrrolidin-2-yl]methanol
SMILESOCC1CCCN1c1nc(NCc2cccnc2)c2ncn(-c3ccsc3)c2n1
InChIInChI=1S/C20H21N7OS/c28-11-15-4-2-7-26(15)20-24-18(22-10-14-3-1-6-21-9-14)17-19(25-20)27(13-23-17)16-5-8-29-12-16/h1,3,5-6,8-9,12-13,15,28H,2,4,7,10-11H2,(H,22,24,25)
InChIKeyJGQVZNXUSQAYNE-UHFFFAOYSA-N
MW407.50 g/mol
LogP2.85
Rot. Bonds6

About [1-[6-(pyridin-3-ylmethylamino)-9-thiophen-3-ylpurin-2-yl]pyrrolidin-2-yl]methanol

[1-[6-(pyridin-3-ylmethylamino)-9-thiophen-3-ylpurin-2-yl]pyrrolidin-2-yl]methanol (PubChem CID 117081623) has the molecular formula C20H21N7OS and a molecular weight of 407.50 g/mol. Its IUPAC name is [1-[6-(pyridin-3-ylmethylamino)-9-thiophen-3-ylpurin-2-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[1-[6-(pyridin-3-ylmethylamino)-9-thiophen-3-ylpurin-2-yl]pyrrolidin-2-yl]methanol
PubChem CID117081623
Molecular FormulaC20H21N7OS
Molecular Weight407.50 g/mol
Exact Mass407.15
IUPAC Name[1-[6-(pyridin-3-ylmethylamino)-9-thiophen-3-ylpurin-2-yl]pyrrolidin-2-yl]methanol
SMILESOCC1CCCN1c1nc(NCc2cccnc2)c2ncn(-c3ccsc3)c2n1
InChIInChI=1S/C20H21N7OS/c28-11-15-4-2-7-26(15)20-24-18(22-10-14-3-1-6-21-9-14)17-19(25-20)27(13-23-17)16-5-8-29-12-16/h1,3,5-6,8-9,12-13,15,28H,2,4,7,10-11H2,(H,22,24,25)
InChIKeyJGQVZNXUSQAYNE-UHFFFAOYSA-N
XLogP2.85
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [1-[6-(pyridin-3-ylmethylamino)-9-thiophen-3-ylpurin-2-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [1-[6-(pyridin-3-ylmethylamino)-9-thiophen-3-ylpurin-2-yl]pyrrolidin-2-yl]methanol (CID 117081623) is [1-[6-(pyridin-3-ylmethylamino)-9-thiophen-3-ylpurin-2-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [1-[6-(pyridin-3-ylmethylamino)-9-thiophen-3-ylpurin-2-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [1-[6-(pyridin-3-ylmethylamino)-9-thiophen-3-ylpurin-2-yl]pyrrolidin-2-yl]methanol is OCC1CCCN1c1nc(NCc2cccnc2)c2ncn(-c3ccsc3)c2n1.
What is the InChIKey of [1-[6-(pyridin-3-ylmethylamino)-9-thiophen-3-ylpurin-2-yl]pyrrolidin-2-yl]methanol?
The InChIKey is JGQVZNXUSQAYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7OS/c28-11-15-4-2-7-26(15)20-24-18(22-10-14-3-1-6-21-9-14)17-19(25-20)27(13-23-17)16-5-8-29-12-16/h1,3,5-6,8-9,12-13,15,28H,2,4,7,10-11H2,(H,22,24,25).
What are the key properties of [1-[6-(pyridin-3-ylmethylamino)-9-thiophen-3-ylpurin-2-yl]pyrrolidin-2-yl]methanol?
[1-[6-(pyridin-3-ylmethylamino)-9-thiophen-3-ylpurin-2-yl]pyrrolidin-2-yl]methanol has a molecular weight of 407.50 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-(pyridin-3-ylmethylamino)-9-thiophen-3-ylpurin-2-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 117081623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).