N-[4-[[6-chloro-4-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(propan-2-ylamino)acetamide

C24H31ClN6O2 — CID 87191579

About N-[4-[[6-chloro-4-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(propan-2-ylamino)acetamide

N-[4-[[6-chloro-4-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(propan-2-ylamino)acetamide (PubChem CID 87191579) has the molecular formula C24H31ClN6O2 and a molecular weight of 471.01 g/mol. Its IUPAC name is N-[4-[[6-chloro-4-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(propan-2-ylamino)acetamide.

Molecular Properties

• Compound Name: N-[4-[[6-chloro-4-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(propan-2-ylamino)acetamide
• PubChem CID: 87191579
• Molecular Formula: C24H31ClN6O2
• Molecular Weight: 471.01 g/mol
• Exact Mass: 470.22
• IUPAC Name: N-[4-[[6-chloro-4-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(propan-2-ylamino)acetamide
• SMILES: COc1cnc2[nH]cc(-c3cc(Cl)nc(NC4CCC(NC(=O)CNC(C)C)CC4)c3)c2c1
• InChI: InChI=1S/C24H31ClN6O2/c1-14(2)26-13-23(32)30-17-6-4-16(5-7-17)29-22-9-15(8-21(25)31-22)20-12-28-24-19(20)10-18(33-3)11-27-24/h8-12,14,16-17,26H,4-7,13H2,1-3H3,(H,27,28)(H,29,31)(H,30,32)
• InChIKey: USTUCZSBIKMPPS-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 103.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.01
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-chloro-4-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(propan-2-ylamino)acetamide?

The IUPAC name of N-[4-[[6-chloro-4-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(propan-2-ylamino)acetamide (CID 87191579) is N-[4-[[6-chloro-4-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(propan-2-ylamino)acetamide.

What is the SMILES notation for N-[4-[[6-chloro-4-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(propan-2-ylamino)acetamide?

The canonical SMILES for N-[4-[[6-chloro-4-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(propan-2-ylamino)acetamide is COc1cnc2[nH]cc(-c3cc(Cl)nc(NC4CCC(NC(=O)CNC(C)C)CC4)c3)c2c1.

What is the InChIKey of N-[4-[[6-chloro-4-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(propan-2-ylamino)acetamide?

The InChIKey is USTUCZSBIKMPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN6O2/c1-14(2)26-13-23(32)30-17-6-4-16(5-7-17)29-22-9-15(8-21(25)31-22)20-12-28-24-19(20)10-18(33-3)11-27-24/h8-12,14,16-17,26H,4-7,13H2,1-3H3,(H,27,28)(H,29,31)(H,30,32).

What are the key properties of N-[4-[[6-chloro-4-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(propan-2-ylamino)acetamide?

N-[4-[[6-chloro-4-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(propan-2-ylamino)acetamide has a molecular weight of 471.01 g/mol, XLogP of 4.12, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[6-chloro-4-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(propan-2-ylamino)acetamide is sourced from PubChem (CID 87191579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).