cyclohexyl 2-[(2-fluorophenyl)methylsulfanyl]-7-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C33H38FN5O6S — CID 135791693

About cyclohexyl 2-[(2-fluorophenyl)methylsulfanyl]-7-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

cyclohexyl 2-[(2-fluorophenyl)methylsulfanyl]-7-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135791693) has the molecular formula C33H38FN5O6S and a molecular weight of 651.76 g/mol. Its IUPAC name is cyclohexyl 2-[(2-fluorophenyl)methylsulfanyl]-7-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: cyclohexyl 2-[(2-fluorophenyl)methylsulfanyl]-7-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135791693
• Molecular Formula: C33H38FN5O6S
• Molecular Weight: 651.76 g/mol
• Exact Mass: 651.25
• IUPAC Name: cyclohexyl 2-[(2-fluorophenyl)methylsulfanyl]-7-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: COc1cc(C2C(C(=O)OC3CCCCC3)=C(C)Nc3nc(SCc4ccccc4F)nn32)ccc1OCC(=O)N1CCOCC1
• InChI: InChI=1S/C33H38FN5O6S/c1-21-29(31(41)45-24-9-4-3-5-10-24)30(39-32(35-21)36-33(37-39)46-20-23-8-6-7-11-25(23)34)22-12-13-26(27(18-22)42-2)44-19-28(40)38-14-16-43-17-15-38/h6-8,11-13,18,24,30H,3-5,9-10,14-17,19-20H2,1-2H3,(H,35,36,37)
• InChIKey: YCFADIDHTZVJFD-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 117.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	651.76
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[(2-fluorophenyl)methylsulfanyl]-7-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of cyclohexyl 2-[(2-fluorophenyl)methylsulfanyl]-7-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135791693) is cyclohexyl 2-[(2-fluorophenyl)methylsulfanyl]-7-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for cyclohexyl 2-[(2-fluorophenyl)methylsulfanyl]-7-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for cyclohexyl 2-[(2-fluorophenyl)methylsulfanyl]-7-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is COc1cc(C2C(C(=O)OC3CCCCC3)=C(C)Nc3nc(SCc4ccccc4F)nn32)ccc1OCC(=O)N1CCOCC1.

What is the InChIKey of cyclohexyl 2-[(2-fluorophenyl)methylsulfanyl]-7-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is YCFADIDHTZVJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FN5O6S/c1-21-29(31(41)45-24-9-4-3-5-10-24)30(39-32(35-21)36-33(37-39)46-20-23-8-6-7-11-25(23)34)22-12-13-26(27(18-22)42-2)44-19-28(40)38-14-16-43-17-15-38/h6-8,11-13,18,24,30H,3-5,9-10,14-17,19-20H2,1-2H3,(H,35,36,37).

What are the key properties of cyclohexyl 2-[(2-fluorophenyl)methylsulfanyl]-7-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

cyclohexyl 2-[(2-fluorophenyl)methylsulfanyl]-7-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 651.76 g/mol, XLogP of 5.12, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 2-[(2-fluorophenyl)methylsulfanyl]-7-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135791693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).