[1-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-3-methyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-c]quinolin-2-ylidene]cyanamide

C28H21N9 — CID 56599117

About [1-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-3-methyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-c]quinolin-2-ylidene]cyanamide

[1-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-3-methyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-c]quinolin-2-ylidene]cyanamide (PubChem CID 56599117) has the molecular formula C28H21N9 and a molecular weight of 483.54 g/mol. Its IUPAC name is [1-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-3-methyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-c]quinolin-2-ylidene]cyanamide.

Molecular Properties

• Compound Name: [1-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-3-methyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-c]quinolin-2-ylidene]cyanamide
• PubChem CID: 56599117
• Molecular Formula: C28H21N9
• Molecular Weight: 483.54 g/mol
• Exact Mass: 483.19
• IUPAC Name: [1-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-3-methyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-c]quinolin-2-ylidene]cyanamide
• SMILES: Cn1/c(=N\C#N)n(-c2ccc(C(C)(C)C#N)nc2)c2c3cc(-c4cnc5[nH]ccc5c4)ccc3ncc21
• InChI: InChI=1S/C28H21N9/c1-28(2,15-29)24-7-5-20(13-33-24)37-25-21-11-17(19-10-18-8-9-31-26(18)34-12-19)4-6-22(21)32-14-23(25)36(3)27(37)35-16-30/h4-14H,1-3H3,(H,31,34)/b35-27+
• InChIKey: VTHLJHLYAQVEMU-ROMHNNFLSA-N
• XLogP: 4.64
• TPSA: 124.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.54
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-3-methyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-c]quinolin-2-ylidene]cyanamide?

The IUPAC name of [1-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-3-methyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-c]quinolin-2-ylidene]cyanamide (CID 56599117) is [1-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-3-methyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-c]quinolin-2-ylidene]cyanamide.

What is the SMILES notation for [1-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-3-methyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-c]quinolin-2-ylidene]cyanamide?

The canonical SMILES for [1-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-3-methyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-c]quinolin-2-ylidene]cyanamide is Cn1/c(=N\C#N)n(-c2ccc(C(C)(C)C#N)nc2)c2c3cc(-c4cnc5[nH]ccc5c4)ccc3ncc21.

What is the InChIKey of [1-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-3-methyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-c]quinolin-2-ylidene]cyanamide?

The InChIKey is VTHLJHLYAQVEMU-ROMHNNFLSA-N. The full InChI is InChI=1S/C28H21N9/c1-28(2,15-29)24-7-5-20(13-33-24)37-25-21-11-17(19-10-18-8-9-31-26(18)34-12-19)4-6-22(21)32-14-23(25)36(3)27(37)35-16-30/h4-14H,1-3H3,(H,31,34)/b35-27+.

What are the key properties of [1-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-3-methyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-c]quinolin-2-ylidene]cyanamide?

[1-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-3-methyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-c]quinolin-2-ylidene]cyanamide has a molecular weight of 483.54 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-3-methyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-c]quinolin-2-ylidene]cyanamide is sourced from PubChem (CID 56599117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).