N-cyclohexyl-5-(3,5-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine

C₂₁H₂₅N₃ — CID 156781531

About N-cyclohexyl-5-(3,5-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine

N-cyclohexyl-5-(3,5-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine (PubChem CID 156781531) has the molecular formula C₂₁H₂₅N₃ and a molecular weight of 319.45 g/mol. Its IUPAC name is N-cyclohexyl-5-(3,5-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine.

Molecular Properties

• Compound Name: N-cyclohexyl-5-(3,5-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine
• PubChem CID: 156781531
• Molecular Formula: C₂₁H₂₅N₃
• Molecular Weight: 319.45 g/mol
• Exact Mass: 319.20
• IUPAC Name: N-cyclohexyl-5-(3,5-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine
• SMILES: Cc1cc(C)cc(-c2cnc3[nH]ccc3c2NC2CCCCC2)c1
• InChI: InChI=1S/C21H25N3/c1-14-10-15(2)12-16(11-14)19-13-23-21-18(8-9-22-21)20(19)24-17-6-4-3-5-7-17/h8-13,17H,3-7H2,1-2H3,(H2,22,23,24)
• InChIKey: ARVKTIHZJJTGEU-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 40.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	319.45
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-5-(3,5-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine?

The IUPAC name of N-cyclohexyl-5-(3,5-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine (CID 156781531) is N-cyclohexyl-5-(3,5-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine.

What is the SMILES notation for N-cyclohexyl-5-(3,5-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine?

The canonical SMILES for N-cyclohexyl-5-(3,5-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine is Cc1cc(C)cc(-c2cnc3[nH]ccc3c2NC2CCCCC2)c1.

What is the InChIKey of N-cyclohexyl-5-(3,5-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine?

The InChIKey is ARVKTIHZJJTGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3/c1-14-10-15(2)12-16(11-14)19-13-23-21-18(8-9-22-21)20(19)24-17-6-4-3-5-7-17/h8-13,17H,3-7H2,1-2H3,(H2,22,23,24).

What are the key properties of N-cyclohexyl-5-(3,5-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine?

N-cyclohexyl-5-(3,5-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine has a molecular weight of 319.45 g/mol, XLogP of 5.59, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-5-(3,5-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine is sourced from PubChem (CID 156781531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156781531 — identifiers, structure, computed properties (public domain)

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