6-amino-1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-methylphenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]hexan-1-one

C28H36Cl2N6O2 — CID 118667411

About 6-amino-1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-methylphenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]hexan-1-one

6-amino-1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-methylphenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]hexan-1-one (PubChem CID 118667411) has the molecular formula C28H36Cl2N6O2 and a molecular weight of 559.54 g/mol. Its IUPAC name is 6-amino-1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-methylphenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]hexan-1-one.

Molecular Properties

• Compound Name: 6-amino-1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-methylphenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]hexan-1-one
• PubChem CID: 118667411
• Molecular Formula: C28H36Cl2N6O2
• Molecular Weight: 559.54 g/mol
• Exact Mass: 558.23
• IUPAC Name: 6-amino-1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-methylphenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]hexan-1-one
• SMILES: Cc1ccc(Cl)c(C(C)Oc2cc(-c3cnn(C4CCN(C(=O)CCCCCN)CC4)c3)cnc2N)c1Cl
• InChI: InChI=1S/C28H36Cl2N6O2/c1-18-7-8-23(29)26(27(18)30)19(2)38-24-14-20(15-33-28(24)32)21-16-34-36(17-21)22-9-12-35(13-10-22)25(37)6-4-3-5-11-31/h7-8,14-17,19,22H,3-6,9-13,31H2,1-2H3,(H2,32,33)
• InChIKey: BGBRPJUIKVUHCN-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 112.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.54
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-methylphenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]hexan-1-one?

The IUPAC name of 6-amino-1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-methylphenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]hexan-1-one (CID 118667411) is 6-amino-1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-methylphenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]hexan-1-one.

What is the SMILES notation for 6-amino-1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-methylphenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]hexan-1-one?

The canonical SMILES for 6-amino-1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-methylphenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]hexan-1-one is Cc1ccc(Cl)c(C(C)Oc2cc(-c3cnn(C4CCN(C(=O)CCCCCN)CC4)c3)cnc2N)c1Cl.

What is the InChIKey of 6-amino-1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-methylphenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]hexan-1-one?

The InChIKey is BGBRPJUIKVUHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36Cl2N6O2/c1-18-7-8-23(29)26(27(18)30)19(2)38-24-14-20(15-33-28(24)32)21-16-34-36(17-21)22-9-12-35(13-10-22)25(37)6-4-3-5-11-31/h7-8,14-17,19,22H,3-6,9-13,31H2,1-2H3,(H2,32,33).

What are the key properties of 6-amino-1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-methylphenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]hexan-1-one?

6-amino-1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-methylphenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]hexan-1-one has a molecular weight of 559.54 g/mol, XLogP of 5.97, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-methylphenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]hexan-1-one is sourced from PubChem (CID 118667411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).