1-[4-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]amino]piperidin-1-yl]ethanone

C25H31ClN6O — CID 87192364

About 1-[4-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]amino]piperidin-1-yl]ethanone

1-[4-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]amino]piperidin-1-yl]ethanone (PubChem CID 87192364) has the molecular formula C25H31ClN6O and a molecular weight of 467.02 g/mol. Its IUPAC name is 1-[4-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]amino]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]amino]piperidin-1-yl]ethanone
• PubChem CID: 87192364
• Molecular Formula: C25H31ClN6O
• Molecular Weight: 467.02 g/mol
• Exact Mass: 466.22
• IUPAC Name: 1-[4-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]amino]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(NC2CCC(Nc3cc(-c4c[nH]c5ncccc45)cc(Cl)n3)CC2)CC1
• InChI: InChI=1S/C25H31ClN6O/c1-16(33)32-11-8-20(9-12-32)29-18-4-6-19(7-5-18)30-24-14-17(13-23(26)31-24)22-15-28-25-21(22)3-2-10-27-25/h2-3,10,13-15,18-20,29H,4-9,11-12H2,1H3,(H,27,28)(H,30,31)
• InChIKey: AMWMRSYYVFHGJI-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 85.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.02
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]amino]piperidin-1-yl]ethanone?

The IUPAC name of 1-[4-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]amino]piperidin-1-yl]ethanone (CID 87192364) is 1-[4-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]amino]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]amino]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]amino]piperidin-1-yl]ethanone is CC(=O)N1CCC(NC2CCC(Nc3cc(-c4c[nH]c5ncccc45)cc(Cl)n3)CC2)CC1.

What is the InChIKey of 1-[4-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]amino]piperidin-1-yl]ethanone?

The InChIKey is AMWMRSYYVFHGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN6O/c1-16(33)32-11-8-20(9-12-32)29-18-4-6-19(7-5-18)30-24-14-17(13-23(26)31-24)22-15-28-25-21(22)3-2-10-27-25/h2-3,10,13-15,18-20,29H,4-9,11-12H2,1H3,(H,27,28)(H,30,31).

What are the key properties of 1-[4-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]amino]piperidin-1-yl]ethanone?

1-[4-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]amino]piperidin-1-yl]ethanone has a molecular weight of 467.02 g/mol, XLogP of 4.60, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 87192364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).