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

C30H33ClN6O — CID 87196229

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

[4-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]amino]piperidin-1-yl]-phenylmethanone (PubChem CID 87196229) has the molecular formula C30H33ClN6O and a molecular weight of 529.09 g/mol. Its IUPAC name is [4-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]amino]piperidin-1-yl]-phenylmethanone.

Molecular Properties

• Compound Name: [4-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]amino]piperidin-1-yl]-phenylmethanone
• PubChem CID: 87196229
• Molecular Formula: C30H33ClN6O
• Molecular Weight: 529.09 g/mol
• Exact Mass: 528.24
• IUPAC Name: [4-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]amino]piperidin-1-yl]-phenylmethanone
• SMILES: O=C(c1ccccc1)N1CCC(NC2CCC(Nc3cc(-c4c[nH]c5ncccc45)cc(Cl)n3)CC2)CC1
• InChI: InChI=1S/C30H33ClN6O/c31-27-17-21(26-19-33-29-25(26)7-4-14-32-29)18-28(36-27)35-23-10-8-22(9-11-23)34-24-12-15-37(16-13-24)30(38)20-5-2-1-3-6-20/h1-7,14,17-19,22-24,34H,8-13,15-16H2,(H,32,33)(H,35,36)
• InChIKey: DMTFGLCWFQJSTD-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 85.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.09
LogP ≤ 5	5.90
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 [4-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]amino]piperidin-1-yl]-phenylmethanone?

The IUPAC name of [4-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]amino]piperidin-1-yl]-phenylmethanone (CID 87196229) is [4-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]amino]piperidin-1-yl]-phenylmethanone.

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

The canonical SMILES for [4-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]amino]piperidin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCC(NC2CCC(Nc3cc(-c4c[nH]c5ncccc45)cc(Cl)n3)CC2)CC1.

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

The InChIKey is DMTFGLCWFQJSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN6O/c31-27-17-21(26-19-33-29-25(26)7-4-14-32-29)18-28(36-27)35-23-10-8-22(9-11-23)34-24-12-15-37(16-13-24)30(38)20-5-2-1-3-6-20/h1-7,14,17-19,22-24,34H,8-13,15-16H2,(H,32,33)(H,35,36).

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

[4-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]amino]piperidin-1-yl]-phenylmethanone has a molecular weight of 529.09 g/mol, XLogP of 5.90, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]amino]piperidin-1-yl]-phenylmethanone is sourced from PubChem (CID 87196229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).