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

C27H35ClN6O3 — CID 87945945

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

2-[[4-[[6-chloro-4-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-(4-hydroxycyclohexyl)amino]acetamide (PubChem CID 87945945) has the molecular formula C27H35ClN6O3 and a molecular weight of 527.07 g/mol. Its IUPAC name is 2-[[4-[[6-chloro-4-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-(4-hydroxycyclohexyl)amino]acetamide.

Molecular Properties

• Compound Name: 2-[[4-[[6-chloro-4-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-(4-hydroxycyclohexyl)amino]acetamide
• PubChem CID: 87945945
• Molecular Formula: C27H35ClN6O3
• Molecular Weight: 527.07 g/mol
• Exact Mass: 526.25
• IUPAC Name: 2-[[4-[[6-chloro-4-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-(4-hydroxycyclohexyl)amino]acetamide
• SMILES: COc1cnc2[nH]cc(-c3cc(Cl)nc(NC4CCC(N(CC(N)=O)C5CCC(O)CC5)CC4)c3)c2c1
• InChI: InChI=1S/C27H35ClN6O3/c1-37-21-12-22-23(14-31-27(22)30-13-21)16-10-24(28)33-26(11-16)32-17-2-4-18(5-3-17)34(15-25(29)36)19-6-8-20(35)9-7-19/h10-14,17-20,35H,2-9,15H2,1H3,(H2,29,36)(H,30,31)(H,32,33)
• InChIKey: ZUKUCAIUGOVYCT-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 129.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.07
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	4
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 2-[[4-[[6-chloro-4-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-(4-hydroxycyclohexyl)amino]acetamide?

The IUPAC name of 2-[[4-[[6-chloro-4-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-(4-hydroxycyclohexyl)amino]acetamide (CID 87945945) is 2-[[4-[[6-chloro-4-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-(4-hydroxycyclohexyl)amino]acetamide.

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

The canonical SMILES for 2-[[4-[[6-chloro-4-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-(4-hydroxycyclohexyl)amino]acetamide is COc1cnc2[nH]cc(-c3cc(Cl)nc(NC4CCC(N(CC(N)=O)C5CCC(O)CC5)CC4)c3)c2c1.

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

The InChIKey is ZUKUCAIUGOVYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN6O3/c1-37-21-12-22-23(14-31-27(22)30-13-21)16-10-24(28)33-26(11-16)32-17-2-4-18(5-3-17)34(15-25(29)36)19-6-8-20(35)9-7-19/h10-14,17-20,35H,2-9,15H2,1H3,(H2,29,36)(H,30,31)(H,32,33).

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

2-[[4-[[6-chloro-4-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-(4-hydroxycyclohexyl)amino]acetamide has a molecular weight of 527.07 g/mol, XLogP of 4.10, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[6-chloro-4-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-(4-hydroxycyclohexyl)amino]acetamide is sourced from PubChem (CID 87945945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).