1-(4-propan-2-ylphenyl)-3-(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-3-yl)propan-2-one

C22H25N3OS — CID 160662736

IUPAC1-(4-propan-2-ylphenyl)-3-(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-3-yl)propan-2-one
SMILESCC(C)c1ccc(CC(=O)CC2CCN(c3ncnc4sccc34)C2)cc1
InChIInChI=1S/C22H25N3OS/c1-15(2)18-5-3-16(4-6-18)11-19(26)12-17-7-9-25(13-17)21-20-8-10-27-22(20)24-14-23-21/h3-6,8,10,14-15,17H,7,9,11-13H2,1-2H3
InChIKeyJGCDQEWBTFCYGC-UHFFFAOYSA-N
MW379.53 g/mol
LogP4.84
Rot. Bonds6

About 1-(4-propan-2-ylphenyl)-3-(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-3-yl)propan-2-one

1-(4-propan-2-ylphenyl)-3-(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-3-yl)propan-2-one (PubChem CID 160662736) has the molecular formula C22H25N3OS and a molecular weight of 379.53 g/mol. Its IUPAC name is 1-(4-propan-2-ylphenyl)-3-(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-3-yl)propan-2-one.

Molecular Properties

Compound Name1-(4-propan-2-ylphenyl)-3-(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-3-yl)propan-2-one
PubChem CID160662736
Molecular FormulaC22H25N3OS
Molecular Weight379.53 g/mol
Exact Mass379.17
IUPAC Name1-(4-propan-2-ylphenyl)-3-(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-3-yl)propan-2-one
SMILESCC(C)c1ccc(CC(=O)CC2CCN(c3ncnc4sccc34)C2)cc1
InChIInChI=1S/C22H25N3OS/c1-15(2)18-5-3-16(4-6-18)11-19(26)12-17-7-9-25(13-17)21-20-8-10-27-22(20)24-14-23-21/h3-6,8,10,14-15,17H,7,9,11-13H2,1-2H3
InChIKeyJGCDQEWBTFCYGC-UHFFFAOYSA-N
XLogP4.84
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-ylphenyl)-3-(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-3-yl)propan-2-one?
The IUPAC name of 1-(4-propan-2-ylphenyl)-3-(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-3-yl)propan-2-one (CID 160662736) is 1-(4-propan-2-ylphenyl)-3-(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-3-yl)propan-2-one.
What is the SMILES notation for 1-(4-propan-2-ylphenyl)-3-(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-3-yl)propan-2-one?
The canonical SMILES for 1-(4-propan-2-ylphenyl)-3-(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-3-yl)propan-2-one is CC(C)c1ccc(CC(=O)CC2CCN(c3ncnc4sccc34)C2)cc1.
What is the InChIKey of 1-(4-propan-2-ylphenyl)-3-(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-3-yl)propan-2-one?
The InChIKey is JGCDQEWBTFCYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3OS/c1-15(2)18-5-3-16(4-6-18)11-19(26)12-17-7-9-25(13-17)21-20-8-10-27-22(20)24-14-23-21/h3-6,8,10,14-15,17H,7,9,11-13H2,1-2H3.
What are the key properties of 1-(4-propan-2-ylphenyl)-3-(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-3-yl)propan-2-one?
1-(4-propan-2-ylphenyl)-3-(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-3-yl)propan-2-one has a molecular weight of 379.53 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-ylphenyl)-3-(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-3-yl)propan-2-one is sourced from PubChem (CID 160662736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).