methyl 4-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

C21H23FN4O3S — CID 133315815

IUPACmethyl 4-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(C)nc(N3CCN(c4ccc(F)cc4OC)CC3)c2c1C
InChIInChI=1S/C21H23FN4O3S/c1-12-17-19(23-13(2)24-20(17)30-18(12)21(27)29-4)26-9-7-25(8-10-26)15-6-5-14(22)11-16(15)28-3/h5-6,11H,7-10H2,1-4H3
InChIKeyBCBHTUDVGFNTJD-UHFFFAOYSA-N
MW430.51 g/mol
LogP3.57
Rot. Bonds4

About methyl 4-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

methyl 4-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 133315815) has the molecular formula C21H23FN4O3S and a molecular weight of 430.51 g/mol. Its IUPAC name is methyl 4-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID133315815
Molecular FormulaC21H23FN4O3S
Molecular Weight430.51 g/mol
Exact Mass430.15
IUPAC Namemethyl 4-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(C)nc(N3CCN(c4ccc(F)cc4OC)CC3)c2c1C
InChIInChI=1S/C21H23FN4O3S/c1-12-17-19(23-13(2)24-20(17)30-18(12)21(27)29-4)26-9-7-25(8-10-26)15-6-5-14(22)11-16(15)28-3/h5-6,11H,7-10H2,1-4H3
InChIKeyBCBHTUDVGFNTJD-UHFFFAOYSA-N
XLogP3.57
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

methyl 4-[2-(4-fluorophenyl)morpholin-4-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 47023080
methyl 4-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133499670
N-(2-methoxyphenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 4604102
methyl 4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 26472142
N-[(2-methoxyphenyl)methyl]-2,5-dimethyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 3567641
(2,5-dimethyl-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl)-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 4277604
N-[(4-fluorophenyl)methyl]-2,5-dimethyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 3567884
1-(6-methoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 122058931
methyl 4-(3-carbamoylpiperidin-1-yl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 47005276
methyl 2,5-dimethyl-4-(2-methyl-2-phenylmorpholin-4-yl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 133379598
ethyl 2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 4097687
N-(3,4-dimethylphenyl)-2,5-dimethyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 46363857

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 4-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (CID 133315815) is methyl 4-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 4-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 4-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1sc2nc(C)nc(N3CCN(c4ccc(F)cc4OC)CC3)c2c1C.
What is the InChIKey of methyl 4-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is BCBHTUDVGFNTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3S/c1-12-17-19(23-13(2)24-20(17)30-18(12)21(27)29-4)26-9-7-25(8-10-26)15-6-5-14(22)11-16(15)28-3/h5-6,11H,7-10H2,1-4H3.
What are the key properties of methyl 4-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
methyl 4-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 430.51 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 133315815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).