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

C29H33ClN8O — CID 87191932

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

N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(4-pyridin-4-ylpiperazin-1-yl)acetamide (PubChem CID 87191932) has the molecular formula C29H33ClN8O and a molecular weight of 545.09 g/mol. Its IUPAC name is N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(4-pyridin-4-ylpiperazin-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(4-pyridin-4-ylpiperazin-1-yl)acetamide
• PubChem CID: 87191932
• Molecular Formula: C29H33ClN8O
• Molecular Weight: 545.09 g/mol
• Exact Mass: 544.25
• IUPAC Name: N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(4-pyridin-4-ylpiperazin-1-yl)acetamide
• SMILES: O=C(CN1CCN(c2ccncc2)CC1)NC1CCC(Nc2cc(-c3c[nH]c4ncccc34)cc(Cl)n2)CC1
• InChI: InChI=1S/C29H33ClN8O/c30-26-16-20(25-18-33-29-24(25)2-1-9-32-29)17-27(36-26)34-21-3-5-22(6-4-21)35-28(39)19-37-12-14-38(15-13-37)23-7-10-31-11-8-23/h1-2,7-11,16-18,21-22H,3-6,12-15,19H2,(H,32,33)(H,34,36)(H,35,39)
• InChIKey: IIQTVTFXGGFCJJ-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 102.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.09
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(4-pyridin-4-ylpiperazin-1-yl)acetamide?

The IUPAC name of N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(4-pyridin-4-ylpiperazin-1-yl)acetamide (CID 87191932) is N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(4-pyridin-4-ylpiperazin-1-yl)acetamide.

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

The canonical SMILES for N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(4-pyridin-4-ylpiperazin-1-yl)acetamide is O=C(CN1CCN(c2ccncc2)CC1)NC1CCC(Nc2cc(-c3c[nH]c4ncccc34)cc(Cl)n2)CC1.

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

The InChIKey is IIQTVTFXGGFCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN8O/c30-26-16-20(25-18-33-29-24(25)2-1-9-32-29)17-27(36-26)34-21-3-5-22(6-4-21)35-28(39)19-37-12-14-38(15-13-37)23-7-10-31-11-8-23/h1-2,7-11,16-18,21-22H,3-6,12-15,19H2,(H,32,33)(H,34,36)(H,35,39).

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

N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(4-pyridin-4-ylpiperazin-1-yl)acetamide has a molecular weight of 545.09 g/mol, XLogP of 4.33, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(4-pyridin-4-ylpiperazin-1-yl)acetamide is sourced from PubChem (CID 87191932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).