6-[5-(1-cyclohexylethenylamino)-3-pyridinyl]-4-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridine-2-carboximidoyl]pyridin-3-amine

C30H30N8S — CID 145037265

About 6-[5-(1-cyclohexylethenylamino)-3-pyridinyl]-4-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridine-2-carboximidoyl]pyridin-3-amine

6-[5-(1-cyclohexylethenylamino)-3-pyridinyl]-4-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridine-2-carboximidoyl]pyridin-3-amine (PubChem CID 145037265) has the molecular formula C30H30N8S and a molecular weight of 534.69 g/mol. Its IUPAC name is 6-[5-(1-cyclohexylethenylamino)-3-pyridinyl]-4-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridine-2-carboximidoyl]pyridin-3-amine.

Molecular Properties

• Compound Name: 6-[5-(1-cyclohexylethenylamino)-3-pyridinyl]-4-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridine-2-carboximidoyl]pyridin-3-amine
• PubChem CID: 145037265
• Molecular Formula: C30H30N8S
• Molecular Weight: 534.69 g/mol
• Exact Mass: 534.23
• IUPAC Name: 6-[5-(1-cyclohexylethenylamino)-3-pyridinyl]-4-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridine-2-carboximidoyl]pyridin-3-amine
• SMILES: [H]/N=C(\c1nc2c(-c3ccc(C)s3)cncc2[nH]1)c1cc(-c2cncc(NC(=C)C3CCCCC3)c2)ncc1N
• InChI: InChI=1S/C30H30N8S/c1-17-8-9-27(39-17)23-14-34-16-26-29(23)38-30(37-26)28(32)22-11-25(35-15-24(22)31)20-10-21(13-33-12-20)36-18(2)19-6-4-3-5-7-19/h8-16,19,32,36H,2-7,31H2,1H3,(H,37,38)/b32-28-
• InChIKey: RXCSRBLRNPLTME-BLCKFSMSSA-N
• XLogP: 6.96
• TPSA: 129.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.69
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[5-(1-cyclohexylethenylamino)-3-pyridinyl]-4-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridine-2-carboximidoyl]pyridin-3-amine?

The IUPAC name of 6-[5-(1-cyclohexylethenylamino)-3-pyridinyl]-4-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridine-2-carboximidoyl]pyridin-3-amine (CID 145037265) is 6-[5-(1-cyclohexylethenylamino)-3-pyridinyl]-4-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridine-2-carboximidoyl]pyridin-3-amine.

What is the SMILES notation for 6-[5-(1-cyclohexylethenylamino)-3-pyridinyl]-4-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridine-2-carboximidoyl]pyridin-3-amine?

The canonical SMILES for 6-[5-(1-cyclohexylethenylamino)-3-pyridinyl]-4-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridine-2-carboximidoyl]pyridin-3-amine is [H]/N=C(\c1nc2c(-c3ccc(C)s3)cncc2[nH]1)c1cc(-c2cncc(NC(=C)C3CCCCC3)c2)ncc1N.

What is the InChIKey of 6-[5-(1-cyclohexylethenylamino)-3-pyridinyl]-4-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridine-2-carboximidoyl]pyridin-3-amine?

The InChIKey is RXCSRBLRNPLTME-BLCKFSMSSA-N. The full InChI is InChI=1S/C30H30N8S/c1-17-8-9-27(39-17)23-14-34-16-26-29(23)38-30(37-26)28(32)22-11-25(35-15-24(22)31)20-10-21(13-33-12-20)36-18(2)19-6-4-3-5-7-19/h8-16,19,32,36H,2-7,31H2,1H3,(H,37,38)/b32-28-.

What are the key properties of 6-[5-(1-cyclohexylethenylamino)-3-pyridinyl]-4-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridine-2-carboximidoyl]pyridin-3-amine?

6-[5-(1-cyclohexylethenylamino)-3-pyridinyl]-4-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridine-2-carboximidoyl]pyridin-3-amine has a molecular weight of 534.69 g/mol, XLogP of 6.96, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-(1-cyclohexylethenylamino)-3-pyridinyl]-4-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridine-2-carboximidoyl]pyridin-3-amine is sourced from PubChem (CID 145037265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).