N-[2-(4-hydroxyphenyl)ethyl]-1-[6-(pyrimidin-4-ylamino)pyridazin-3-yl]piperidine-4-carboxamide

C22H25N7O2 — CID 117091509

About N-[2-(4-hydroxyphenyl)ethyl]-1-[6-(pyrimidin-4-ylamino)pyridazin-3-yl]piperidine-4-carboxamide

N-[2-(4-hydroxyphenyl)ethyl]-1-[6-(pyrimidin-4-ylamino)pyridazin-3-yl]piperidine-4-carboxamide (PubChem CID 117091509) has the molecular formula C22H25N7O2 and a molecular weight of 419.49 g/mol. Its IUPAC name is N-[2-(4-hydroxyphenyl)ethyl]-1-[6-(pyrimidin-4-ylamino)pyridazin-3-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4-hydroxyphenyl)ethyl]-1-[6-(pyrimidin-4-ylamino)pyridazin-3-yl]piperidine-4-carboxamide
• PubChem CID: 117091509
• Molecular Formula: C22H25N7O2
• Molecular Weight: 419.49 g/mol
• Exact Mass: 419.21
• IUPAC Name: N-[2-(4-hydroxyphenyl)ethyl]-1-[6-(pyrimidin-4-ylamino)pyridazin-3-yl]piperidine-4-carboxamide
• SMILES: O=C(NCCc1ccc(O)cc1)C1CCN(c2ccc(Nc3ccncn3)nn2)CC1
• InChI: InChI=1S/C22H25N7O2/c30-18-3-1-16(2-4-18)7-12-24-22(31)17-9-13-29(14-10-17)21-6-5-20(27-28-21)26-19-8-11-23-15-25-19/h1-6,8,11,15,17,30H,7,9-10,12-14H2,(H,24,31)(H,23,25,26,27)
• InChIKey: GFDBZEOSFRUNMJ-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 116.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.49
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-hydroxyphenyl)ethyl]-1-[6-(pyrimidin-4-ylamino)pyridazin-3-yl]piperidine-4-carboxamide?

The IUPAC name of N-[2-(4-hydroxyphenyl)ethyl]-1-[6-(pyrimidin-4-ylamino)pyridazin-3-yl]piperidine-4-carboxamide (CID 117091509) is N-[2-(4-hydroxyphenyl)ethyl]-1-[6-(pyrimidin-4-ylamino)pyridazin-3-yl]piperidine-4-carboxamide.

What is the SMILES notation for N-[2-(4-hydroxyphenyl)ethyl]-1-[6-(pyrimidin-4-ylamino)pyridazin-3-yl]piperidine-4-carboxamide?

The canonical SMILES for N-[2-(4-hydroxyphenyl)ethyl]-1-[6-(pyrimidin-4-ylamino)pyridazin-3-yl]piperidine-4-carboxamide is O=C(NCCc1ccc(O)cc1)C1CCN(c2ccc(Nc3ccncn3)nn2)CC1.

What is the InChIKey of N-[2-(4-hydroxyphenyl)ethyl]-1-[6-(pyrimidin-4-ylamino)pyridazin-3-yl]piperidine-4-carboxamide?

The InChIKey is GFDBZEOSFRUNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O2/c30-18-3-1-16(2-4-18)7-12-24-22(31)17-9-13-29(14-10-17)21-6-5-20(27-28-21)26-19-8-11-23-15-25-19/h1-6,8,11,15,17,30H,7,9-10,12-14H2,(H,24,31)(H,23,25,26,27).

What are the key properties of N-[2-(4-hydroxyphenyl)ethyl]-1-[6-(pyrimidin-4-ylamino)pyridazin-3-yl]piperidine-4-carboxamide?

N-[2-(4-hydroxyphenyl)ethyl]-1-[6-(pyrimidin-4-ylamino)pyridazin-3-yl]piperidine-4-carboxamide has a molecular weight of 419.49 g/mol, XLogP of 2.29, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-hydroxyphenyl)ethyl]-1-[6-(pyrimidin-4-ylamino)pyridazin-3-yl]piperidine-4-carboxamide is sourced from PubChem (CID 117091509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).