3-ethyl-6-[(3S)-3-[(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-1H-pyrimidine-2,4-dione

C21H21N7O2S — CID 166331833

IUPAC3-ethyl-6-[(3S)-3-[(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-1H-pyrimidine-2,4-dione
SMILESCCn1c(=O)cc(N2CC[C@H](Nc3nc(-c4ccccn4)nc4sccc34)C2)[nH]c1=O
InChIInChI=1S/C21H21N7O2S/c1-2-28-17(29)11-16(24-21(28)30)27-9-6-13(12-27)23-18-14-7-10-31-20(14)26-19(25-18)15-5-3-4-8-22-15/h3-5,7-8,10-11,13H,2,6,9,12H2,1H3,(H,24,30)(H,23,25,26)/t13-/m0/s1
InChIKeyAJRYPOLUQWESIW-ZDUSSCGKSA-N
MW435.51 g/mol
LogP2.31
Rot. Bonds5

About 3-ethyl-6-[(3S)-3-[(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-1H-pyrimidine-2,4-dione

3-ethyl-6-[(3S)-3-[(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-1H-pyrimidine-2,4-dione (PubChem CID 166331833) has the molecular formula C21H21N7O2S and a molecular weight of 435.51 g/mol. Its IUPAC name is 3-ethyl-6-[(3S)-3-[(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-ethyl-6-[(3S)-3-[(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-1H-pyrimidine-2,4-dione
PubChem CID166331833
Molecular FormulaC21H21N7O2S
Molecular Weight435.51 g/mol
Exact Mass435.15
IUPAC Name3-ethyl-6-[(3S)-3-[(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-1H-pyrimidine-2,4-dione
SMILESCCn1c(=O)cc(N2CC[C@H](Nc3nc(-c4ccccn4)nc4sccc34)C2)[nH]c1=O
InChIInChI=1S/C21H21N7O2S/c1-2-28-17(29)11-16(24-21(28)30)27-9-6-13(12-27)23-18-14-7-10-31-20(14)26-19(25-18)15-5-3-4-8-22-15/h3-5,7-8,10-11,13H,2,6,9,12H2,1H3,(H,24,30)(H,23,25,26)/t13-/m0/s1
InChIKeyAJRYPOLUQWESIW-ZDUSSCGKSA-N
XLogP2.31
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-ethyl-6-[(3S)-3-[(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-1H-pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-[(3S)-3-[(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-ethyl-6-[(3S)-3-[(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-1H-pyrimidine-2,4-dione (CID 166331833) is 3-ethyl-6-[(3S)-3-[(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-ethyl-6-[(3S)-3-[(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-ethyl-6-[(3S)-3-[(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-1H-pyrimidine-2,4-dione is CCn1c(=O)cc(N2CC[C@H](Nc3nc(-c4ccccn4)nc4sccc34)C2)[nH]c1=O.
What is the InChIKey of 3-ethyl-6-[(3S)-3-[(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is AJRYPOLUQWESIW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21N7O2S/c1-2-28-17(29)11-16(24-21(28)30)27-9-6-13(12-27)23-18-14-7-10-31-20(14)26-19(25-18)15-5-3-4-8-22-15/h3-5,7-8,10-11,13H,2,6,9,12H2,1H3,(H,24,30)(H,23,25,26)/t13-/m0/s1.
What are the key properties of 3-ethyl-6-[(3S)-3-[(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-1H-pyrimidine-2,4-dione?
3-ethyl-6-[(3S)-3-[(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 435.51 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-[(3S)-3-[(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 166331833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).