N-[4-[1-[[3-[1-[2-(12-ethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetyl]piperidin-4-yl]-1,2-oxazol-5-yl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C38H36N12O4S — CID 166354560

About N-[4-[1-[[3-[1-[2-(12-ethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetyl]piperidin-4-yl]-1,2-oxazol-5-yl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[4-[1-[[3-[1-[2-(12-ethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetyl]piperidin-4-yl]-1,2-oxazol-5-yl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 166354560) has the molecular formula C38H36N12O4S and a molecular weight of 756.85 g/mol. Its IUPAC name is N-[4-[1-[[3-[1-[2-(12-ethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetyl]piperidin-4-yl]-1,2-oxazol-5-yl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[1-[[3-[1-[2-(12-ethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetyl]piperidin-4-yl]-1,2-oxazol-5-yl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 166354560
• Molecular Formula: C38H36N12O4S
• Molecular Weight: 756.85 g/mol
• Exact Mass: 756.27
• IUPAC Name: N-[4-[1-[[3-[1-[2-(12-ethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetyl]piperidin-4-yl]-1,2-oxazol-5-yl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CCc1nn(CC(=O)N2CCC(c3cc(Cn4cc(-c5ccc(NC(=O)c6cnn7c(C)cc(C)nc67)cc5)nn4)on3)CC2)c(=O)c2cc3sccc3n12
• InChI: InChI=1S/C38H36N12O4S/c1-4-34-43-48(38(53)32-17-33-31(49(32)34)11-14-55-33)21-35(51)46-12-9-25(10-13-46)29-16-27(54-44-29)19-47-20-30(42-45-47)24-5-7-26(8-6-24)41-37(52)28-18-39-50-23(3)15-22(2)40-36(28)50/h5-8,11,14-18,20,25H,4,9-10,12-13,19,21H2,1-3H3,(H,41,52)
• InChIKey: YOOJXJDYOAAZCF-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 175.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.85
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[[3-[1-[2-(12-ethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetyl]piperidin-4-yl]-1,2-oxazol-5-yl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[4-[1-[[3-[1-[2-(12-ethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetyl]piperidin-4-yl]-1,2-oxazol-5-yl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 166354560) is N-[4-[1-[[3-[1-[2-(12-ethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetyl]piperidin-4-yl]-1,2-oxazol-5-yl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[4-[1-[[3-[1-[2-(12-ethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetyl]piperidin-4-yl]-1,2-oxazol-5-yl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[4-[1-[[3-[1-[2-(12-ethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetyl]piperidin-4-yl]-1,2-oxazol-5-yl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is CCc1nn(CC(=O)N2CCC(c3cc(Cn4cc(-c5ccc(NC(=O)c6cnn7c(C)cc(C)nc67)cc5)nn4)on3)CC2)c(=O)c2cc3sccc3n12.

What is the InChIKey of N-[4-[1-[[3-[1-[2-(12-ethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetyl]piperidin-4-yl]-1,2-oxazol-5-yl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is YOOJXJDYOAAZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N12O4S/c1-4-34-43-48(38(53)32-17-33-31(49(32)34)11-14-55-33)21-35(51)46-12-9-25(10-13-46)29-16-27(54-44-29)19-47-20-30(42-45-47)24-5-7-26(8-6-24)41-37(52)28-18-39-50-23(3)15-22(2)40-36(28)50/h5-8,11,14-18,20,25H,4,9-10,12-13,19,21H2,1-3H3,(H,41,52).

What are the key properties of N-[4-[1-[[3-[1-[2-(12-ethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetyl]piperidin-4-yl]-1,2-oxazol-5-yl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[4-[1-[[3-[1-[2-(12-ethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetyl]piperidin-4-yl]-1,2-oxazol-5-yl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 756.85 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-[[3-[1-[2-(12-ethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetyl]piperidin-4-yl]-1,2-oxazol-5-yl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 166354560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).