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

C30H24N8OS — CID 137282933

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

1-[[5-[3-[7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-2-phenylethanol (PubChem CID 137282933) has the molecular formula C30H24N8OS and a molecular weight of 544.64 g/mol. Its IUPAC name is 1-[[5-[3-[7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-2-phenylethanol.

Molecular Properties

• Compound Name: 1-[[5-[3-[7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-2-phenylethanol
• PubChem CID: 137282933
• Molecular Formula: C30H24N8OS
• Molecular Weight: 544.64 g/mol
• Exact Mass: 544.18
• IUPAC Name: 1-[[5-[3-[7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-2-phenylethanol
• SMILES: Cc1ccc(-c2ccnc3nc(-c4n[nH]c5cnc(-c6cncc(NC(O)Cc7ccccc7)c6)cc45)[nH]c23)s1
• InChI: InChI=1S/C30H24N8OS/c1-17-7-8-25(40-17)21-9-10-32-29-27(21)35-30(36-29)28-22-13-23(33-16-24(22)37-38-28)19-12-20(15-31-14-19)34-26(39)11-18-5-3-2-4-6-18/h2-10,12-16,26,34,39H,11H2,1H3,(H,37,38)(H,32,35,36)
• InChIKey: QPTZSOZARZBYHB-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 128.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.64
LogP ≤ 5	5.97
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 1-[[5-[3-[7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-2-phenylethanol?

The IUPAC name of 1-[[5-[3-[7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-2-phenylethanol (CID 137282933) is 1-[[5-[3-[7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-2-phenylethanol.

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

The canonical SMILES for 1-[[5-[3-[7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-2-phenylethanol is Cc1ccc(-c2ccnc3nc(-c4n[nH]c5cnc(-c6cncc(NC(O)Cc7ccccc7)c6)cc45)[nH]c23)s1.

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

The InChIKey is QPTZSOZARZBYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N8OS/c1-17-7-8-25(40-17)21-9-10-32-29-27(21)35-30(36-29)28-22-13-23(33-16-24(22)37-38-28)19-12-20(15-31-14-19)34-26(39)11-18-5-3-2-4-6-18/h2-10,12-16,26,34,39H,11H2,1H3,(H,37,38)(H,32,35,36).

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

1-[[5-[3-[7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-2-phenylethanol has a molecular weight of 544.64 g/mol, XLogP of 5.97, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[3-[7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-2-phenylethanol is sourced from PubChem (CID 137282933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).