6-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one

C21H21FN4O3S — CID 55657281

IUPAC6-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CCN(C(=O)Cc3ccc(F)cc3)CC2)sc2ncn(C)c(=O)c12
InChIInChI=1S/C21H21FN4O3S/c1-13-17-19(23-12-24(2)20(17)28)30-18(13)21(29)26-9-7-25(8-10-26)16(27)11-14-3-5-15(22)6-4-14/h3-6,12H,7-11H2,1-2H3
InChIKeyAABUUPBMVXOIOP-UHFFFAOYSA-N
MW428.49 g/mol
LogP1.97
Rot. Bonds3

About 6-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one

6-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 55657281) has the molecular formula C21H21FN4O3S and a molecular weight of 428.49 g/mol. Its IUPAC name is 6-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID55657281
Molecular FormulaC21H21FN4O3S
Molecular Weight428.49 g/mol
Exact Mass428.13
IUPAC Name6-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CCN(C(=O)Cc3ccc(F)cc3)CC2)sc2ncn(C)c(=O)c12
InChIInChI=1S/C21H21FN4O3S/c1-13-17-19(23-12-24(2)20(17)28)30-18(13)21(29)26-9-7-25(8-10-26)16(27)11-14-3-5-15(22)6-4-14/h3-6,12H,7-11H2,1-2H3
InChIKeyAABUUPBMVXOIOP-UHFFFAOYSA-N
XLogP1.97
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
CID 51229450
6-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
CID 27162757
2-(4-fluorophenyl)-1-[4-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]piperazin-1-yl]ethanone
CID 55657560
6-(4-benzylpiperidine-1-carbonyl)-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
CID 23825059
tert-butyl 4-(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)piperazine-1-carboxylate
CID 31517500
6-(3,5-dimethylpiperidine-1-carbonyl)-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
CID 4085132
6-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
CID 37399724
3-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 36508997
ethyl 4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 46443859
3,5-dimethyl-6-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-1-carbonyl]thieno[2,3-d]pyrimidin-4-one
CID 86884033
1-[4-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 49377676
3,5-dimethyl-6-[(2R)-2-methylpiperazine-1-carbonyl]thieno[2,3-d]pyrimidin-4-one
CID 124570648

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one (CID 55657281) is 6-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one is Cc1c(C(=O)N2CCN(C(=O)Cc3ccc(F)cc3)CC2)sc2ncn(C)c(=O)c12.
What is the InChIKey of 6-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is AABUUPBMVXOIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3S/c1-13-17-19(23-12-24(2)20(17)28)30-18(13)21(29)26-9-7-25(8-10-26)16(27)11-14-3-5-15(22)6-4-14/h3-6,12H,7-11H2,1-2H3.
What are the key properties of 6-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one?
6-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 428.49 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 55657281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).