4-[4-[2-[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.1.03,9]decan-1-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexane-1-carboxylic acid

C35H43N7O3 — CID 163401486

About 4-[4-[2-[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.1.03,9]decan-1-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexane-1-carboxylic acid

4-[4-[2-[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.1.03,9]decan-1-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexane-1-carboxylic acid (PubChem CID 163401486) has the molecular formula C35H43N7O3 and a molecular weight of 609.78 g/mol. Its IUPAC name is 4-[4-[2-[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.1.03,9]decan-1-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[2-[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.1.03,9]decan-1-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 163401486
• Molecular Formula: C35H43N7O3
• Molecular Weight: 609.78 g/mol
• Exact Mass: 609.34
• IUPAC Name: 4-[4-[2-[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.1.03,9]decan-1-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexane-1-carboxylic acid
• SMILES: Nc1nnc(-c2ccccc2O)cc1N1CC2CC3C(C1)CC3(c1ncc(C3CCN(C4CCC(C(=O)O)CC4)CC3)cn1)C2
• InChI: InChI=1S/C35H43N7O3/c36-32-30(14-29(39-40-32)27-3-1-2-4-31(27)43)42-19-21-13-28-24(20-42)16-35(28,15-21)34-37-17-25(18-38-34)22-9-11-41(12-10-22)26-7-5-23(6-8-26)33(44)45/h1-4,14,17-18,21-24,26,28,43H,5-13,15-16,19-20H2,(H2,36,40)(H,44,45)
• InChIKey: DPKVMADUGXIDFI-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 141.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.78
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.1.03,9]decan-1-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[4-[2-[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.1.03,9]decan-1-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexane-1-carboxylic acid (CID 163401486) is 4-[4-[2-[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.1.03,9]decan-1-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[4-[2-[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.1.03,9]decan-1-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[4-[2-[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.1.03,9]decan-1-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexane-1-carboxylic acid is Nc1nnc(-c2ccccc2O)cc1N1CC2CC3C(C1)CC3(c1ncc(C3CCN(C4CCC(C(=O)O)CC4)CC3)cn1)C2.

What is the InChIKey of 4-[4-[2-[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.1.03,9]decan-1-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexane-1-carboxylic acid?

The InChIKey is DPKVMADUGXIDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N7O3/c36-32-30(14-29(39-40-32)27-3-1-2-4-31(27)43)42-19-21-13-28-24(20-42)16-35(28,15-21)34-37-17-25(18-38-34)22-9-11-41(12-10-22)26-7-5-23(6-8-26)33(44)45/h1-4,14,17-18,21-24,26,28,43H,5-13,15-16,19-20H2,(H2,36,40)(H,44,45).

What are the key properties of 4-[4-[2-[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.1.03,9]decan-1-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexane-1-carboxylic acid?

4-[4-[2-[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.1.03,9]decan-1-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexane-1-carboxylic acid has a molecular weight of 609.78 g/mol, XLogP of 4.85, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.1.03,9]decan-1-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 163401486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).