N-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]piperidin-4-yl]pyridin-2-amine

C32H31ClN4O — CID 59835756

About N-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]piperidin-4-yl]pyridin-2-amine

N-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]piperidin-4-yl]pyridin-2-amine (PubChem CID 59835756) has the molecular formula C32H31ClN4O and a molecular weight of 523.08 g/mol. Its IUPAC name is N-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]piperidin-4-yl]pyridin-2-amine.

Molecular Properties

• Compound Name: N-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]piperidin-4-yl]pyridin-2-amine
• PubChem CID: 59835756
• Molecular Formula: C32H31ClN4O
• Molecular Weight: 523.08 g/mol
• Exact Mass: 522.22
• IUPAC Name: N-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]piperidin-4-yl]pyridin-2-amine
• SMILES: Cc1cc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)ccc1OCCN1CCC(Nc2ccccn2)CC1
• InChI: InChI=1S/C32H31ClN4O/c1-24-22-25(5-12-29-13-9-27(23-35-29)26-7-10-28(33)11-8-26)6-14-31(24)38-21-20-37-18-15-30(16-19-37)36-32-4-2-3-17-34-32/h2-4,6-11,13-14,17,22-23,30H,15-16,18-21H2,1H3,(H,34,36)
• InChIKey: LXGUIXPKFAOELF-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 50.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.08
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]piperidin-4-yl]pyridin-2-amine?

The IUPAC name of N-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]piperidin-4-yl]pyridin-2-amine (CID 59835756) is N-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]piperidin-4-yl]pyridin-2-amine.

What is the SMILES notation for N-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]piperidin-4-yl]pyridin-2-amine?

The canonical SMILES for N-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]piperidin-4-yl]pyridin-2-amine is Cc1cc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)ccc1OCCN1CCC(Nc2ccccn2)CC1.

What is the InChIKey of N-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]piperidin-4-yl]pyridin-2-amine?

The InChIKey is LXGUIXPKFAOELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClN4O/c1-24-22-25(5-12-29-13-9-27(23-35-29)26-7-10-28(33)11-8-26)6-14-31(24)38-21-20-37-18-15-30(16-19-37)36-32-4-2-3-17-34-32/h2-4,6-11,13-14,17,22-23,30H,15-16,18-21H2,1H3,(H,34,36).

What are the key properties of N-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]piperidin-4-yl]pyridin-2-amine?

N-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]piperidin-4-yl]pyridin-2-amine has a molecular weight of 523.08 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]piperidin-4-yl]pyridin-2-amine is sourced from PubChem (CID 59835756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).