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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Related Compounds

4-[3-(chloromethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine
CID 63390055
4-[3-(bromomethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine
CID 80679387
1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-3-carboxylic acid
CID 63030992
(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-4-yl) N-(4-propan-2-yloxyphenyl)carbamate;(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-4-yl) N-(4-propan-2-ylphenyl)carbamate;(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-3-yl) 2-(4-propan-2-yloxyphenyl)acetate;(1-thieno[3,2-d]pyrimidin-4-ylpyrrolidin-3-yl) 2-(4-propan-2-yloxyphenyl)acetate;(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-3-yl) 2-(4-propan-2-ylphenyl)acetate;(1-thieno[3,2-d]pyrimidin-4-ylpyrrolidin-3-yl) 2-(4-propan-2-ylphenyl)acetate
CID 158022948
2-methyl-N-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-yl)methyl]propan-1-amine
CID 62587427
2-(1-thieno[2,3-d]pyrimidin-4-ylazetidin-3-yl)acetic acid
CID 64616447
4-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]thieno[2,3-d]pyrimidine
CID 133342026
1-thieno[2,3-d]pyrimidin-4-ylpiperidine-4-carboxamide
CID 2098585
2-(4-aminophenyl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
CID 119842582
4-[3-[(4-methylphenyl)methyl]piperidin-1-yl]thieno[2,3-d]pyrimidine
CID 53230258
N-(3-aminobutyl)-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carboxamide;hydrochloride
CID 119499104
1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-ol
CID 18074911

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).