cyclobutyl-[[5-[3-[7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]amino]methanol

C27H24N8OS — CID 137281353

About cyclobutyl-[[5-[3-[7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]amino]methanol

cyclobutyl-[[5-[3-[7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]amino]methanol (PubChem CID 137281353) has the molecular formula C27H24N8OS and a molecular weight of 508.61 g/mol. Its IUPAC name is cyclobutyl-[[5-[3-[7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]amino]methanol.

Molecular Properties

• Compound Name: cyclobutyl-[[5-[3-[7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]amino]methanol
• PubChem CID: 137281353
• Molecular Formula: C27H24N8OS
• Molecular Weight: 508.61 g/mol
• Exact Mass: 508.18
• IUPAC Name: cyclobutyl-[[5-[3-[7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]amino]methanol
• SMILES: Cc1ccc(-c2ccnc3nc(-c4n[nH]c5ccc(-c6cncc(NC(O)C7CCC7)c6)nc45)[nH]c23)s1
• InChI: InChI=1S/C27H24N8OS/c1-14-5-8-21(37-14)18-9-10-29-25-22(18)32-26(33-25)24-23-20(34-35-24)7-6-19(31-23)16-11-17(13-28-12-16)30-27(36)15-3-2-4-15/h5-13,15,27,30,36H,2-4H2,1H3,(H,34,35)(H,29,32,33)
• InChIKey: DNYDKWIUPPERRL-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 128.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.61
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[[5-[3-[7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]amino]methanol?

The IUPAC name of cyclobutyl-[[5-[3-[7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]amino]methanol (CID 137281353) is cyclobutyl-[[5-[3-[7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]amino]methanol.

What is the SMILES notation for cyclobutyl-[[5-[3-[7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]amino]methanol?

The canonical SMILES for cyclobutyl-[[5-[3-[7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]amino]methanol is Cc1ccc(-c2ccnc3nc(-c4n[nH]c5ccc(-c6cncc(NC(O)C7CCC7)c6)nc45)[nH]c23)s1.

What is the InChIKey of cyclobutyl-[[5-[3-[7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]amino]methanol?

The InChIKey is DNYDKWIUPPERRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N8OS/c1-14-5-8-21(37-14)18-9-10-29-25-22(18)32-26(33-25)24-23-20(34-35-24)7-6-19(31-23)16-11-17(13-28-12-16)30-27(36)15-3-2-4-15/h5-13,15,27,30,36H,2-4H2,1H3,(H,34,35)(H,29,32,33).

What are the key properties of cyclobutyl-[[5-[3-[7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]amino]methanol?

cyclobutyl-[[5-[3-[7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]amino]methanol has a molecular weight of 508.61 g/mol, XLogP of 5.53, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutyl-[[5-[3-[7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]amino]methanol is sourced from PubChem (CID 137281353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).