2-[4-[[3-[(3-cyanophenyl)sulfanylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-4-carboxamide

C23H21N7OS2 — CID 155599828

About 2-[4-[[3-[(3-cyanophenyl)sulfanylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-4-carboxamide

2-[4-[[3-[(3-cyanophenyl)sulfanylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-4-carboxamide (PubChem CID 155599828) has the molecular formula C23H21N7OS2 and a molecular weight of 475.60 g/mol. Its IUPAC name is 2-[4-[[3-[(3-cyanophenyl)sulfanylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[[3-[(3-cyanophenyl)sulfanylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-4-carboxamide
• PubChem CID: 155599828
• Molecular Formula: C23H21N7OS2
• Molecular Weight: 475.60 g/mol
• Exact Mass: 475.12
• IUPAC Name: 2-[4-[[3-[(3-cyanophenyl)sulfanylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-4-carboxamide
• SMILES: CNC(=O)c1csc(-c2cnc3[nH]ccc3c2NC2CC(NSc3cccc(C#N)c3)C2)n1
• InChI: InChI=1S/C23H21N7OS2/c1-25-22(31)19-12-32-23(29-19)18-11-27-21-17(5-6-26-21)20(18)28-14-8-15(9-14)30-33-16-4-2-3-13(7-16)10-24/h2-7,11-12,14-15,30H,8-9H2,1H3,(H,25,31)(H2,26,27,28)
• InChIKey: VJMXJBOAFNQNKQ-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 118.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.60
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[(3-cyanophenyl)sulfanylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[4-[[3-[(3-cyanophenyl)sulfanylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-4-carboxamide (CID 155599828) is 2-[4-[[3-[(3-cyanophenyl)sulfanylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[4-[[3-[(3-cyanophenyl)sulfanylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[4-[[3-[(3-cyanophenyl)sulfanylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-4-carboxamide is CNC(=O)c1csc(-c2cnc3[nH]ccc3c2NC2CC(NSc3cccc(C#N)c3)C2)n1.

What is the InChIKey of 2-[4-[[3-[(3-cyanophenyl)sulfanylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-4-carboxamide?

The InChIKey is VJMXJBOAFNQNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7OS2/c1-25-22(31)19-12-32-23(29-19)18-11-27-21-17(5-6-26-21)20(18)28-14-8-15(9-14)30-33-16-4-2-3-13(7-16)10-24/h2-7,11-12,14-15,30H,8-9H2,1H3,(H,25,31)(H2,26,27,28).

What are the key properties of 2-[4-[[3-[(3-cyanophenyl)sulfanylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-4-carboxamide?

2-[4-[[3-[(3-cyanophenyl)sulfanylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 475.60 g/mol, XLogP of 4.16, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-[(3-cyanophenyl)sulfanylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155599828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).