2-[4-[6-acetyl-7-amino-3-(4-phenylcyclohepta-1,3,6-trien-1-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid

C29H29FN4O3 — CID 90725076

About 2-[4-[6-acetyl-7-amino-3-(4-phenylcyclohepta-1,3,6-trien-1-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid

2-[4-[6-acetyl-7-amino-3-(4-phenylcyclohepta-1,3,6-trien-1-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid (PubChem CID 90725076) has the molecular formula C29H29FN4O3 and a molecular weight of 500.57 g/mol. Its IUPAC name is 2-[4-[6-acetyl-7-amino-3-(4-phenylcyclohepta-1,3,6-trien-1-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid.

Molecular Properties

• Compound Name: 2-[4-[6-acetyl-7-amino-3-(4-phenylcyclohepta-1,3,6-trien-1-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
• PubChem CID: 90725076
• Molecular Formula: C29H29FN4O3
• Molecular Weight: 500.57 g/mol
• Exact Mass: 500.22
• IUPAC Name: 2-[4-[6-acetyl-7-amino-3-(4-phenylcyclohepta-1,3,6-trien-1-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
• SMILES: CC(=O)c1c(C2CCC(C(F)C(=O)O)CC2)nc2c(C3=CC=C(c4ccccc4)CC=C3)cnn2c1N
• InChI: InChI=1S/C29H29FN4O3/c1-17(35)24-26(22-14-12-21(13-15-22)25(30)29(36)37)33-28-23(16-32-34(28)27(24)31)20-9-5-8-19(10-11-20)18-6-3-2-4-7-18/h2-7,9-11,16,21-22,25H,8,12-15,31H2,1H3,(H,36,37)
• InChIKey: DDHMWHPJSCKKKP-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 110.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.57
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-acetyl-7-amino-3-(4-phenylcyclohepta-1,3,6-trien-1-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid?

The IUPAC name of 2-[4-[6-acetyl-7-amino-3-(4-phenylcyclohepta-1,3,6-trien-1-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid (CID 90725076) is 2-[4-[6-acetyl-7-amino-3-(4-phenylcyclohepta-1,3,6-trien-1-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid.

What is the SMILES notation for 2-[4-[6-acetyl-7-amino-3-(4-phenylcyclohepta-1,3,6-trien-1-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid?

The canonical SMILES for 2-[4-[6-acetyl-7-amino-3-(4-phenylcyclohepta-1,3,6-trien-1-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid is CC(=O)c1c(C2CCC(C(F)C(=O)O)CC2)nc2c(C3=CC=C(c4ccccc4)CC=C3)cnn2c1N.

What is the InChIKey of 2-[4-[6-acetyl-7-amino-3-(4-phenylcyclohepta-1,3,6-trien-1-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid?

The InChIKey is DDHMWHPJSCKKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O3/c1-17(35)24-26(22-14-12-21(13-15-22)25(30)29(36)37)33-28-23(16-32-34(28)27(24)31)20-9-5-8-19(10-11-20)18-6-3-2-4-7-18/h2-7,9-11,16,21-22,25H,8,12-15,31H2,1H3,(H,36,37).

What are the key properties of 2-[4-[6-acetyl-7-amino-3-(4-phenylcyclohepta-1,3,6-trien-1-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid?

2-[4-[6-acetyl-7-amino-3-(4-phenylcyclohepta-1,3,6-trien-1-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid has a molecular weight of 500.57 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-acetyl-7-amino-3-(4-phenylcyclohepta-1,3,6-trien-1-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid is sourced from PubChem (CID 90725076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).