ethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C22H21FN6O3S — CID 55372558

IUPACethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N(Cc2ccc(F)cc2)C(=O)c2nc3nc(C)cc(C)n3n2)nc1C
InChIInChI=1S/C22H21FN6O3S/c1-5-32-20(31)17-14(4)25-22(33-17)28(11-15-6-8-16(23)9-7-15)19(30)18-26-21-24-12(2)10-13(3)29(21)27-18/h6-10H,5,11H2,1-4H3
InChIKeyRHZBDRKFNCAISW-UHFFFAOYSA-N
MW468.51 g/mol
LogP3.67
Rot. Bonds6

About ethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 55372558) has the molecular formula C22H21FN6O3S and a molecular weight of 468.51 g/mol. Its IUPAC name is ethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID55372558
Molecular FormulaC22H21FN6O3S
Molecular Weight468.51 g/mol
Exact Mass468.14
IUPAC Nameethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N(Cc2ccc(F)cc2)C(=O)c2nc3nc(C)cc(C)n3n2)nc1C
InChIInChI=1S/C22H21FN6O3S/c1-5-32-20(31)17-14(4)25-22(33-17)28(11-15-6-8-16(23)9-7-15)19(30)18-26-21-24-12(2)10-13(3)29(21)27-18/h6-10H,5,11H2,1-4H3
InChIKeyRHZBDRKFNCAISW-UHFFFAOYSA-N
XLogP3.67
TPSA102.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 55372558) is ethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N(Cc2ccc(F)cc2)C(=O)c2nc3nc(C)cc(C)n3n2)nc1C.
What is the InChIKey of ethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is RHZBDRKFNCAISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O3S/c1-5-32-20(31)17-14(4)25-22(33-17)28(11-15-6-8-16(23)9-7-15)19(30)18-26-21-24-12(2)10-13(3)29(21)27-18/h6-10H,5,11H2,1-4H3.
What are the key properties of ethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 468.51 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 55372558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).