ethane;1-[2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidine-3-carboxylic acid

C21H25N5O3S — CID 142540161

IUPACethane;1-[2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCC.C[C@H](Nc1nc(C(=O)N2CCC(C(=O)O)C2)c2sccc2n1)c1ccccn1
InChIInChI=1S/C19H19N5O3S.C2H6/c1-11(13-4-2-3-7-20-13)21-19-22-14-6-9-28-16(14)15(23-19)17(25)24-8-5-12(10-24)18(26)27;1-2/h2-4,6-7,9,11-12H,5,8,10H2,1H3,(H,26,27)(H,21,22,23);1-2H3/t11-,12?;/m0./s1
InChIKeyVAENQIOPXFOFPM-YLIVSKOQSA-N
MW427.53 g/mol
LogP3.83
Rot. Bonds5

About ethane;1-[2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidine-3-carboxylic acid

ethane;1-[2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 142540161) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is ethane;1-[2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Nameethane;1-[2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID142540161
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC Nameethane;1-[2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCC.C[C@H](Nc1nc(C(=O)N2CCC(C(=O)O)C2)c2sccc2n1)c1ccccn1
InChIInChI=1S/C19H19N5O3S.C2H6/c1-11(13-4-2-3-7-20-13)21-19-22-14-6-9-28-16(14)15(23-19)17(25)24-8-5-12(10-24)18(26)27;1-2/h2-4,6-7,9,11-12H,5,8,10H2,1H3,(H,26,27)(H,21,22,23);1-2H3/t11-,12?;/m0./s1
InChIKeyVAENQIOPXFOFPM-YLIVSKOQSA-N
XLogP3.83
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-tert-butyl-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxamide;ethane
CID 142540394
2-[[(1S)-1-pyridin-2-ylethyl]amino]-N-pyrrolidin-3-ylthieno[3,2-d]pyrimidine-4-carboxamide
CID 163408066
molecular hydrogen;2-(1-pyridin-2-ylethylamino)-N-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidine-4-carboxamide
CID 142540200
[(3R)-3-hydroxypyrrolidin-1-yl]-[2-methyl-5-(1-pyridin-2-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone
CID 146418498
ethane;methoxymethane;[6-methyl-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 142540425
(3-methylsulfonylpyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone
CID 166978540
ethane;N-ethyl-1-[2-[1-(5-fluoro-3-pyridinyl)ethylamino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidine-3-carboxamide
CID 142540365
[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 25230181
[2-(benzylamino)thieno[3,2-d]pyrimidin-4-yl]-piperidin-1-ylmethanone;2-cyclopropyl-1-[2-(1-phenylethylamino)thieno[3,2-d]pyrimidin-4-yl]ethanone;methane
CID 163470828
ethane;[2-[1-(5-fluoro-3-pyridinyl)ethylamino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 142540416
(3-aminoazetidin-1-yl)-[2-[1-(5-fluoro-3-pyridinyl)ethylamino]thieno[3,2-d]pyrimidin-4-yl]methanone;ethane
CID 142540525
1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylurea
CID 146418586

Frequently Asked Questions

What is the IUPAC name of ethane;1-[2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of ethane;1-[2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidine-3-carboxylic acid (CID 142540161) is ethane;1-[2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for ethane;1-[2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for ethane;1-[2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidine-3-carboxylic acid is CC.C[C@H](Nc1nc(C(=O)N2CCC(C(=O)O)C2)c2sccc2n1)c1ccccn1.
What is the InChIKey of ethane;1-[2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is VAENQIOPXFOFPM-YLIVSKOQSA-N. The full InChI is InChI=1S/C19H19N5O3S.C2H6/c1-11(13-4-2-3-7-20-13)21-19-22-14-6-9-28-16(14)15(23-19)17(25)24-8-5-12(10-24)18(26)27;1-2/h2-4,6-7,9,11-12H,5,8,10H2,1H3,(H,26,27)(H,21,22,23);1-2H3/t11-,12?;/m0./s1.
What are the key properties of ethane;1-[2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidine-3-carboxylic acid?
ethane;1-[2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 427.53 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 142540161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).