4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methyl-N-(5-methyl-1,2-oxazol-3-yl)thieno[2,3-d]pyrimidine-6-carboxamide

C22H21FN6O2S — CID 3293947

IUPAC4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methyl-N-(5-methyl-1,2-oxazol-3-yl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1cc(NC(=O)c2sc3ncnc(N4CCN(c5ccccc5F)CC4)c3c2C)no1
InChIInChI=1S/C22H21FN6O2S/c1-13-11-17(27-31-13)26-21(30)19-14(2)18-20(24-12-25-22(18)32-19)29-9-7-28(8-10-29)16-6-4-3-5-15(16)23/h3-6,11-12H,7-10H2,1-2H3,(H,26,27,30)
InChIKeyOAVLWTUZHWPRIC-UHFFFAOYSA-N
MW452.52 g/mol
LogP4.01
Rot. Bonds4

About 4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methyl-N-(5-methyl-1,2-oxazol-3-yl)thieno[2,3-d]pyrimidine-6-carboxamide

4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methyl-N-(5-methyl-1,2-oxazol-3-yl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 3293947) has the molecular formula C22H21FN6O2S and a molecular weight of 452.52 g/mol. Its IUPAC name is 4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methyl-N-(5-methyl-1,2-oxazol-3-yl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methyl-N-(5-methyl-1,2-oxazol-3-yl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID3293947
Molecular FormulaC22H21FN6O2S
Molecular Weight452.52 g/mol
Exact Mass452.14
IUPAC Name4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methyl-N-(5-methyl-1,2-oxazol-3-yl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1cc(NC(=O)c2sc3ncnc(N4CCN(c5ccccc5F)CC4)c3c2C)no1
InChIInChI=1S/C22H21FN6O2S/c1-13-11-17(27-31-13)26-21(30)19-14(2)18-20(24-12-25-22(18)32-19)29-9-7-28(8-10-29)16-6-4-3-5-15(16)23/h3-6,11-12H,7-10H2,1-2H3,(H,26,27,30)
InChIKeyOAVLWTUZHWPRIC-UHFFFAOYSA-N
XLogP4.01
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methyl-N-(5-methyl-1,2-oxazol-3-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methyl-N-(5-methyl-1,2-oxazol-3-yl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 3293947) is 4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methyl-N-(5-methyl-1,2-oxazol-3-yl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methyl-N-(5-methyl-1,2-oxazol-3-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methyl-N-(5-methyl-1,2-oxazol-3-yl)thieno[2,3-d]pyrimidine-6-carboxamide is Cc1cc(NC(=O)c2sc3ncnc(N4CCN(c5ccccc5F)CC4)c3c2C)no1.
What is the InChIKey of 4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methyl-N-(5-methyl-1,2-oxazol-3-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is OAVLWTUZHWPRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O2S/c1-13-11-17(27-31-13)26-21(30)19-14(2)18-20(24-12-25-22(18)32-19)29-9-7-28(8-10-29)16-6-4-3-5-15(16)23/h3-6,11-12H,7-10H2,1-2H3,(H,26,27,30).
What are the key properties of 4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methyl-N-(5-methyl-1,2-oxazol-3-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methyl-N-(5-methyl-1,2-oxazol-3-yl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 452.52 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methyl-N-(5-methyl-1,2-oxazol-3-yl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 3293947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).