4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid

C52H49N11O5 — CID 159392392

About 4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid

4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid (PubChem CID 159392392) has the molecular formula C52H49N11O5 and a molecular weight of 908.04 g/mol. Its IUPAC name is 4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 159392392
• Molecular Formula: C52H49N11O5
• Molecular Weight: 908.04 g/mol
• Exact Mass: 907.39
• IUPAC Name: 4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid
• SMILES: CC(=O)c1c(C2CCC(C(=O)O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.Cc1[nH]nc2c1c(C1CCC(C(=O)O)CC1)nc1c(-c3ccc(-c4ccccc4)nc3)cnn12
• InChI: InChI=1S/C26H24N6O2.C26H25N5O3/c1-15-22-23(17-7-9-18(10-8-17)26(33)34)29-24-20(14-28-32(24)25(22)31-30-15)19-11-12-21(27-13-19)16-5-3-2-4-6-16;1-15(32)22-23(17-7-9-18(10-8-17)26(33)34)30-25-20(14-29-31(25)24(22)27)19-11-12-21(28-13-19)16-5-3-2-4-6-16/h2-6,11-14,17-18H,7-10H2,1H3,(H,30,31)(H,33,34);2-6,11-14,17-18H,7-10,27H2,1H3,(H,33,34)
• InChIKey: LMGZPTVIDXSGPN-UHFFFAOYSA-N
• XLogP: 9.60
• TPSA: 232.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	908.04
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid (CID 159392392) is 4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid is CC(=O)c1c(C2CCC(C(=O)O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.Cc1[nH]nc2c1c(C1CCC(C(=O)O)CC1)nc1c(-c3ccc(-c4ccccc4)nc3)cnn12.

What is the InChIKey of 4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid?

The InChIKey is LMGZPTVIDXSGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O2.C26H25N5O3/c1-15-22-23(17-7-9-18(10-8-17)26(33)34)29-24-20(14-28-32(24)25(22)31-30-15)19-11-12-21(27-13-19)16-5-3-2-4-6-16;1-15(32)22-23(17-7-9-18(10-8-17)26(33)34)30-25-20(14-29-31(25)24(22)27)19-11-12-21(28-13-19)16-5-3-2-4-6-16/h2-6,11-14,17-18H,7-10H2,1H3,(H,30,31)(H,33,34);2-6,11-14,17-18H,7-10,27H2,1H3,(H,33,34).

What are the key properties of 4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid?

4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid has a molecular weight of 908.04 g/mol, XLogP of 9.60, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 159392392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).