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

C29H22N8OS — CID 137217836

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

[[5-[3-[4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol (PubChem CID 137217836) has the molecular formula C29H22N8OS and a molecular weight of 530.62 g/mol. Its IUPAC name is [[5-[3-[4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol.

Molecular Properties

• Compound Name: [[5-[3-[4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol
• PubChem CID: 137217836
• Molecular Formula: C29H22N8OS
• Molecular Weight: 530.62 g/mol
• Exact Mass: 530.16
• IUPAC Name: [[5-[3-[4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol
• SMILES: Cc1ccc(-c2nccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(NC(O)c7ccccc7)c6)cc45)nc23)s1
• InChI: InChI=1S/C29H22N8OS/c1-16-7-8-23(39-16)26-25-22(9-10-31-26)34-28(35-25)24-21-12-19(14-32-27(21)37-36-24)18-11-20(15-30-13-18)33-29(38)17-5-3-2-4-6-17/h2-15,29,33,38H,1H3,(H,34,35)(H,32,36,37)
• InChIKey: XDPIDOPAIHJWER-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 128.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.62
LogP ≤ 5	6.10
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 [[5-[3-[4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol?

The IUPAC name of [[5-[3-[4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol (CID 137217836) is [[5-[3-[4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol.

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

The canonical SMILES for [[5-[3-[4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol is Cc1ccc(-c2nccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(NC(O)c7ccccc7)c6)cc45)nc23)s1.

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

The InChIKey is XDPIDOPAIHJWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N8OS/c1-16-7-8-23(39-16)26-25-22(9-10-31-26)34-28(35-25)24-21-12-19(14-32-27(21)37-36-24)18-11-20(15-30-13-18)33-29(38)17-5-3-2-4-6-17/h2-15,29,33,38H,1H3,(H,34,35)(H,32,36,37).

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

[[5-[3-[4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol has a molecular weight of 530.62 g/mol, XLogP of 6.10, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-[3-[4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol is sourced from PubChem (CID 137217836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).