2-[5-[5-(cyclohexylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridine;ethane;2-[5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridine

C52H49N15S2 — CID 145037982

About 2-[5-[5-(cyclohexylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridine;ethane;2-[5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridine

2-[5-[5-(cyclohexylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridine;ethane;2-[5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridine (PubChem CID 145037982) has the molecular formula C52H49N15S2 and a molecular weight of 948.20 g/mol. Its IUPAC name is 2-[5-[5-(cyclohexylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridine;ethane;2-[5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridine.

Molecular Properties

• Compound Name: 2-[5-[5-(cyclohexylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridine;ethane;2-[5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridine
• PubChem CID: 145037982
• Molecular Formula: C52H49N15S2
• Molecular Weight: 948.20 g/mol
• Exact Mass: 947.37
• IUPAC Name: 2-[5-[5-(cyclohexylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridine;ethane;2-[5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridine
• SMILES: CC.Cc1ccc(-c2ccnc3nc(-c4[nH]nc5ncc(-c6cncc(CC7CCCCC7)c6)cc45)[nH]c23)s1.Cc1ccc(-c2ccnc3nc(-c4[nH]nc5ncc(-c6cnn(C)c6)cc45)[nH]c23)s1
• InChI: InChI=1S/C29H27N7S.C21H16N8S.C2H6/c1-17-7-8-24(37-17)22-9-10-31-28-25(22)33-29(34-28)26-23-13-21(16-32-27(23)36-35-26)20-12-19(14-30-15-20)11-18-5-3-2-4-6-18;1-11-3-4-16(30-11)14-5-6-22-20-17(14)25-21(26-20)18-15-7-12(8-23-19(15)28-27-18)13-9-24-29(2)10-13;1-2/h7-10,12-16,18H,2-6,11H2,1H3,(H,31,33,34)(H,32,35,36);3-10H,1-2H3,(H,22,25,26)(H,23,27,28);1-2H3
• InChIKey: NCEIGRACNZMXAQ-UHFFFAOYSA-N
• XLogP: 12.48
• TPSA: 196.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	948.20
LogP ≤ 5	12.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-(cyclohexylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridine;ethane;2-[5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridine?

The IUPAC name of 2-[5-[5-(cyclohexylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridine;ethane;2-[5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridine (CID 145037982) is 2-[5-[5-(cyclohexylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridine;ethane;2-[5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridine.

What is the SMILES notation for 2-[5-[5-(cyclohexylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridine;ethane;2-[5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridine?

The canonical SMILES for 2-[5-[5-(cyclohexylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridine;ethane;2-[5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridine is CC.Cc1ccc(-c2ccnc3nc(-c4[nH]nc5ncc(-c6cncc(CC7CCCCC7)c6)cc45)[nH]c23)s1.Cc1ccc(-c2ccnc3nc(-c4[nH]nc5ncc(-c6cnn(C)c6)cc45)[nH]c23)s1.

What is the InChIKey of 2-[5-[5-(cyclohexylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridine;ethane;2-[5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridine?

The InChIKey is NCEIGRACNZMXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7S.C21H16N8S.C2H6/c1-17-7-8-24(37-17)22-9-10-31-28-25(22)33-29(34-28)26-23-13-21(16-32-27(23)36-35-26)20-12-19(14-30-15-20)11-18-5-3-2-4-6-18;1-11-3-4-16(30-11)14-5-6-22-20-17(14)25-21(26-20)18-15-7-12(8-23-19(15)28-27-18)13-9-24-29(2)10-13;1-2/h7-10,12-16,18H,2-6,11H2,1H3,(H,31,33,34)(H,32,35,36);3-10H,1-2H3,(H,22,25,26)(H,23,27,28);1-2H3.

What are the key properties of 2-[5-[5-(cyclohexylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridine;ethane;2-[5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridine?

2-[5-[5-(cyclohexylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridine;ethane;2-[5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridine has a molecular weight of 948.20 g/mol, XLogP of 12.48, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-(cyclohexylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridine;ethane;2-[5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridine is sourced from PubChem (CID 145037982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).