12,17-dimethyl-7-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione

C27H36N8O3 — CID 155501786

About 12,17-dimethyl-7-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione

12,17-dimethyl-7-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione (PubChem CID 155501786) has the molecular formula C27H36N8O3 and a molecular weight of 520.64 g/mol. Its IUPAC name is 12,17-dimethyl-7-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione.

Molecular Properties

• Compound Name: 12,17-dimethyl-7-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione
• PubChem CID: 155501786
• Molecular Formula: C27H36N8O3
• Molecular Weight: 520.64 g/mol
• Exact Mass: 520.29
• IUPAC Name: 12,17-dimethyl-7-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione
• SMILES: Cc1cc(C)n2nc(C)c(C(=O)N3CCCNC(=O)c4nn(C)c5c4CC(CC5)N(C)C(=O)CCC3)c2n1
• InChI: InChI=1S/C27H36N8O3/c1-16-14-17(2)35-25(29-16)23(18(3)30-35)27(38)34-12-6-8-22(36)32(4)19-9-10-21-20(15-19)24(31-33(21)5)26(37)28-11-7-13-34/h14,19H,6-13,15H2,1-5H3,(H,28,37)
• InChIKey: ZENSCXRFOFETNP-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 117.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.64
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 12,17-dimethyl-7-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione?

The IUPAC name of 12,17-dimethyl-7-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione (CID 155501786) is 12,17-dimethyl-7-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione.

What is the SMILES notation for 12,17-dimethyl-7-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione?

The canonical SMILES for 12,17-dimethyl-7-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione is Cc1cc(C)n2nc(C)c(C(=O)N3CCCNC(=O)c4nn(C)c5c4CC(CC5)N(C)C(=O)CCC3)c2n1.

What is the InChIKey of 12,17-dimethyl-7-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione?

The InChIKey is ZENSCXRFOFETNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N8O3/c1-16-14-17(2)35-25(29-16)23(18(3)30-35)27(38)34-12-6-8-22(36)32(4)19-9-10-21-20(15-19)24(31-33(21)5)26(37)28-11-7-13-34/h14,19H,6-13,15H2,1-5H3,(H,28,37).

What are the key properties of 12,17-dimethyl-7-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione?

12,17-dimethyl-7-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione has a molecular weight of 520.64 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 12,17-dimethyl-7-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione is sourced from PubChem (CID 155501786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).