3-[(3-fluorophenyl)methyl]-5-methyl-6-(4-propylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one

C22H25FN4O2S — CID 23989927

IUPAC3-[(3-fluorophenyl)methyl]-5-methyl-6-(4-propylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one
SMILESCCCN1CCN(C(=O)c2sc3ncn(Cc4cccc(F)c4)c(=O)c3c2C)CC1
InChIInChI=1S/C22H25FN4O2S/c1-3-7-25-8-10-26(11-9-25)22(29)19-15(2)18-20(30-19)24-14-27(21(18)28)13-16-5-4-6-17(23)12-16/h4-6,12,14H,3,7-11,13H2,1-2H3
InChIKeyIOEOEZKIBBJWNX-UHFFFAOYSA-N
MW428.53 g/mol
LogP3.12
Rot. Bonds5

About 3-[(3-fluorophenyl)methyl]-5-methyl-6-(4-propylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one

3-[(3-fluorophenyl)methyl]-5-methyl-6-(4-propylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 23989927) has the molecular formula C22H25FN4O2S and a molecular weight of 428.53 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methyl]-5-methyl-6-(4-propylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methyl]-5-methyl-6-(4-propylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one
PubChem CID23989927
Molecular FormulaC22H25FN4O2S
Molecular Weight428.53 g/mol
Exact Mass428.17
IUPAC Name3-[(3-fluorophenyl)methyl]-5-methyl-6-(4-propylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one
SMILESCCCN1CCN(C(=O)c2sc3ncn(Cc4cccc(F)c4)c(=O)c3c2C)CC1
InChIInChI=1S/C22H25FN4O2S/c1-3-7-25-8-10-26(11-9-25)22(29)19-15(2)18-20(30-19)24-14-27(21(18)28)13-16-5-4-6-17(23)12-16/h4-6,12,14H,3,7-11,13H2,1-2H3
InChIKeyIOEOEZKIBBJWNX-UHFFFAOYSA-N
XLogP3.12
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxylate
CID 20969166
3-[(3-fluorophenyl)methyl]-5-methyl-N-(5-methyl-1,2-oxazol-3-yl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 5173991
6-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
CID 37399724
N-(3-acetamidophenyl)-3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 5046536
3-[(3-fluorophenyl)methyl]-5-methyl-N-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4199776
ethyl 4-(5-methyl-4-oxo-3-propylthieno[2,3-d]pyrimidine-6-carbonyl)piperazine-1-carboxylate
CID 6618555
1-(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)piperidine-4-carboxylic acid
CID 110498083
6-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
CID 27162757
6-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
CID 55657281
3-benzyl-N-butan-2-yl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110496488
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide
CID 8576675
3-(2-ethoxyethyl)-5-methyl-6-(4-phenylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one
CID 4065775

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methyl]-5-methyl-6-(4-propylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(3-fluorophenyl)methyl]-5-methyl-6-(4-propylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one (CID 23989927) is 3-[(3-fluorophenyl)methyl]-5-methyl-6-(4-propylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(3-fluorophenyl)methyl]-5-methyl-6-(4-propylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(3-fluorophenyl)methyl]-5-methyl-6-(4-propylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one is CCCN1CCN(C(=O)c2sc3ncn(Cc4cccc(F)c4)c(=O)c3c2C)CC1.
What is the InChIKey of 3-[(3-fluorophenyl)methyl]-5-methyl-6-(4-propylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is IOEOEZKIBBJWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2S/c1-3-7-25-8-10-26(11-9-25)22(29)19-15(2)18-20(30-19)24-14-27(21(18)28)13-16-5-4-6-17(23)12-16/h4-6,12,14H,3,7-11,13H2,1-2H3.
What are the key properties of 3-[(3-fluorophenyl)methyl]-5-methyl-6-(4-propylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one?
3-[(3-fluorophenyl)methyl]-5-methyl-6-(4-propylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 428.53 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methyl]-5-methyl-6-(4-propylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 23989927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).