ethane;[2-[(2-hydroxy-1-pyridin-3-ylethyl)amino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone

C20H25N5O2S — CID 142540427

IUPACethane;[2-[(2-hydroxy-1-pyridin-3-ylethyl)amino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESCC.O=C(c1nc(NC(CO)c2cccnc2)nc2ccsc12)N1CCCC1
InChIInChI=1S/C18H19N5O2S.C2H6/c24-11-14(12-4-3-6-19-10-12)21-18-20-13-5-9-26-16(13)15(22-18)17(25)23-7-1-2-8-23;1-2/h3-6,9-10,14,24H,1-2,7-8,11H2,(H,20,21,22);1-2H3
InChIKeyGSNNCYCJDGWPLQ-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.49
Rot. Bonds5

About ethane;[2-[(2-hydroxy-1-pyridin-3-ylethyl)amino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone

ethane;[2-[(2-hydroxy-1-pyridin-3-ylethyl)amino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 142540427) has the molecular formula C20H25N5O2S and a molecular weight of 399.52 g/mol. Its IUPAC name is ethane;[2-[(2-hydroxy-1-pyridin-3-ylethyl)amino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Nameethane;[2-[(2-hydroxy-1-pyridin-3-ylethyl)amino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID142540427
Molecular FormulaC20H25N5O2S
Molecular Weight399.52 g/mol
Exact Mass399.17
IUPAC Nameethane;[2-[(2-hydroxy-1-pyridin-3-ylethyl)amino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESCC.O=C(c1nc(NC(CO)c2cccnc2)nc2ccsc12)N1CCCC1
InChIInChI=1S/C18H19N5O2S.C2H6/c24-11-14(12-4-3-6-19-10-12)21-18-20-13-5-9-26-16(13)15(22-18)17(25)23-7-1-2-8-23;1-2/h3-6,9-10,14,24H,1-2,7-8,11H2,(H,20,21,22);1-2H3
InChIKeyGSNNCYCJDGWPLQ-UHFFFAOYSA-N
XLogP3.49
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

US10100058, Example 229
CID 134539886
2-[(Pyridin-3-ylmethyl)-amino]-thieno[3,2-d]pyrimidine-4-carboxylic acid methyl-amide
CID 25230098
2-[(Pyridin-3-ylmethyl)-amino]-thieno[3,2-d]pyrimidine-4-carboxylic acid cyclo-hexylamide
CID 25230100
(S)-[2-(1-Pyridin-3-yl-ethylamino)-thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-yl-methanone
CID 25230181
{6-Dimethylamino-2-[(pyridine-3-ylmethyl)-amino]-thieno[3,2-d]pyrimidin-4-yl}-thiophen-2-yl-methanone
CID 25230881
(+/-)-[2-(1-Pyridin-3-yl-ethylamino)-thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-yl-methanone
CID 25231166
2-[(Pyridin-3-ylmethyl)-amino]-thieno[3,2-d]pyrimidine-4-carboxylic acid ethyl-amide
CID 25231167
{2-[(Pyridin-3-ylmethyl)-amino]-thieno[3,2-d]pyrimidin-4-yl}-pyrrolidin-1-yl-methanone
CID 25231168
2-[(Pyridin-3-ylmethyl)-amino]-thieno[3,2-d]pyrimidine-4-carboxylic acid cyclo-propylamide
CID 25231169
2-[(Pyridin-3-ylmethyl)-amino]-thieno[3,2-d]pyrimidine-4-carboxylic acid iso-propylamide
CID 25231170
(5-Methylthiophen-2-yl)(2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl)methanone
CID 46883043
(5-Methylthiophen-2-yl)(2-(2-(pyridin-3-yl)ethylamino)thieno[3,2-d]pyrimidin-4-yl)methanone
CID 46883073

Frequently Asked Questions

What is the IUPAC name of ethane;[2-[(2-hydroxy-1-pyridin-3-ylethyl)amino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of ethane;[2-[(2-hydroxy-1-pyridin-3-ylethyl)amino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone (CID 142540427) is ethane;[2-[(2-hydroxy-1-pyridin-3-ylethyl)amino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for ethane;[2-[(2-hydroxy-1-pyridin-3-ylethyl)amino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for ethane;[2-[(2-hydroxy-1-pyridin-3-ylethyl)amino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone is CC.O=C(c1nc(NC(CO)c2cccnc2)nc2ccsc12)N1CCCC1.
What is the InChIKey of ethane;[2-[(2-hydroxy-1-pyridin-3-ylethyl)amino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is GSNNCYCJDGWPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S.C2H6/c24-11-14(12-4-3-6-19-10-12)21-18-20-13-5-9-26-16(13)15(22-18)17(25)23-7-1-2-8-23;1-2/h3-6,9-10,14,24H,1-2,7-8,11H2,(H,20,21,22);1-2H3.
What are the key properties of ethane;[2-[(2-hydroxy-1-pyridin-3-ylethyl)amino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone?
ethane;[2-[(2-hydroxy-1-pyridin-3-ylethyl)amino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 399.52 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[2-[(2-hydroxy-1-pyridin-3-ylethyl)amino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 142540427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).