[(3S)-3-hydroxypyrrolidin-1-yl]-(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-2-yl)methanone

C15H18N4O2S — CID 111694957

IUPAC[(3S)-3-hydroxypyrrolidin-1-yl]-(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-2-yl)methanone
SMILESO=C(C1CCCN1c1ncnc2sccc12)N1CC[C@H](O)C1
InChIInChI=1S/C15H18N4O2S/c20-10-3-6-18(8-10)15(21)12-2-1-5-19(12)13-11-4-7-22-14(11)17-9-16-13/h4,7,9-10,12,20H,1-3,5-6,8H2/t10-,12?/m0/s1
InChIKeyJIRTUNJJPPSUBC-NUHJPDEHSA-N
MW318.40 g/mol
LogP1.25
Rot. Bonds2

About [(3S)-3-hydroxypyrrolidin-1-yl]-(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-2-yl)methanone

[(3S)-3-hydroxypyrrolidin-1-yl]-(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-2-yl)methanone (PubChem CID 111694957) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is [(3S)-3-hydroxypyrrolidin-1-yl]-(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-2-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-hydroxypyrrolidin-1-yl]-(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-2-yl)methanone
PubChem CID111694957
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name[(3S)-3-hydroxypyrrolidin-1-yl]-(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-2-yl)methanone
SMILESO=C(C1CCCN1c1ncnc2sccc12)N1CC[C@H](O)C1
InChIInChI=1S/C15H18N4O2S/c20-10-3-6-18(8-10)15(21)12-2-1-5-19(12)13-11-4-7-22-14(11)17-9-16-13/h4,7,9-10,12,20H,1-3,5-6,8H2/t10-,12?/m0/s1
InChIKeyJIRTUNJJPPSUBC-NUHJPDEHSA-N
XLogP1.25
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-2-yl)methanone
CID 119412925
(4-aminopiperidin-1-yl)-(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-2-yl)methanone
CID 119376355
piperazin-1-yl-(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-2-yl)methanone
CID 119403348
[4-(1-aminoethyl)piperidin-1-yl]-(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-2-yl)methanone
CID 119520374
1-thieno[2,3-d]pyrimidin-4-ylpiperidine-2-carboxylic acid
CID 43140039
(2S)-N-methyl-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carboxamide
CID 94207481
(2R)-N,N-diethyl-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carboxamide
CID 95140151
(3R)-1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-ol
CID 9283193
1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-ol
CID 18074911
3-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]propanoic acid
CID 119176994
N-(2-amino-2-methylpropyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carboxamide
CID 119630002
N-(3-hydroxybutyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carboxamide
CID 111429149

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-hydroxypyrrolidin-1-yl]-(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-2-yl)methanone?
The IUPAC name of [(3S)-3-hydroxypyrrolidin-1-yl]-(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-2-yl)methanone (CID 111694957) is [(3S)-3-hydroxypyrrolidin-1-yl]-(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-2-yl)methanone.
What is the SMILES notation for [(3S)-3-hydroxypyrrolidin-1-yl]-(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-2-yl)methanone?
The canonical SMILES for [(3S)-3-hydroxypyrrolidin-1-yl]-(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-2-yl)methanone is O=C(C1CCCN1c1ncnc2sccc12)N1CC[C@H](O)C1.
What is the InChIKey of [(3S)-3-hydroxypyrrolidin-1-yl]-(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-2-yl)methanone?
The InChIKey is JIRTUNJJPPSUBC-NUHJPDEHSA-N. The full InChI is InChI=1S/C15H18N4O2S/c20-10-3-6-18(8-10)15(21)12-2-1-5-19(12)13-11-4-7-22-14(11)17-9-16-13/h4,7,9-10,12,20H,1-3,5-6,8H2/t10-,12?/m0/s1.
What are the key properties of [(3S)-3-hydroxypyrrolidin-1-yl]-(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-2-yl)methanone?
[(3S)-3-hydroxypyrrolidin-1-yl]-(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-2-yl)methanone has a molecular weight of 318.40 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-hydroxypyrrolidin-1-yl]-(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-2-yl)methanone is sourced from PubChem (CID 111694957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).