N,N-dimethyl-1-[5-[3-[7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-7-[4-[2-(5-pyridin-3-yl-1H-indazol-3-yl)-3H-imidazo[4,5-c]pyridin-7-yl]morpholin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]methanamine

C₄₈H₄₆N₁₆O — CID 137099120

About N,N-dimethyl-1-[5-[3-[7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-7-[4-[2-(5-pyridin-3-yl-1H-indazol-3-yl)-3H-imidazo[4,5-c]pyridin-7-yl]morpholin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]methanamine

N,N-dimethyl-1-[5-[3-[7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-7-[4-[2-(5-pyridin-3-yl-1H-indazol-3-yl)-3H-imidazo[4,5-c]pyridin-7-yl]morpholin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]methanamine (PubChem CID 137099120) has the molecular formula C₄₈H₄₆N₁₆O and a molecular weight of 863.01 g/mol. Its IUPAC name is N,N-dimethyl-1-[5-[3-[7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-7-[4-[2-(5-pyridin-3-yl-1H-indazol-3-yl)-3H-imidazo[4,5-c]pyridin-7-yl]morpholin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]methanamine.

Molecular Properties

• Compound Name: N,N-dimethyl-1-[5-[3-[7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-7-[4-[2-(5-pyridin-3-yl-1H-indazol-3-yl)-3H-imidazo[4,5-c]pyridin-7-yl]morpholin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]methanamine
• PubChem CID: 137099120
• Molecular Formula: C₄₈H₄₆N₁₆O
• Molecular Weight: 863.01 g/mol
• Exact Mass: 862.40
• IUPAC Name: N,N-dimethyl-1-[5-[3-[7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-7-[4-[2-(5-pyridin-3-yl-1H-indazol-3-yl)-3H-imidazo[4,5-c]pyridin-7-yl]morpholin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]methanamine
• SMILES: CN(C)Cc1cncc(-c2cc(C3CN(c4cncc5[nH]c(-c6n[nH]c7ccc(-c8cccnc8)cc67)nc45)CCO3)c3n[nH]c(-c4nc5c(N6CCN(C)CC6)cncc5[nH]4)c3c2)c1
• InChI: InChI=1S/C48H46N16O/c1-61(2)26-28-15-32(21-50-19-28)31-17-34(42-35(18-31)44(60-58-42)48-54-37-22-51-24-39(45(37)55-48)63-11-9-62(3)10-12-63)41-27-64(13-14-65-41)40-25-52-23-38-46(40)56-47(53-38)43-33-16-29(6-7-36(33)57-59-43)30-5-4-8-49-20-30/h4-8,15-25,41H,9-14,26-27H2,1-3H3,(H,53,56)(H,54,55)(H,57,59)(H,58,60)
• InChIKey: MUXTWXYEIIJLSX-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 188.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.01
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[5-[3-[7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-7-[4-[2-(5-pyridin-3-yl-1H-indazol-3-yl)-3H-imidazo[4,5-c]pyridin-7-yl]morpholin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]methanamine?

The IUPAC name of N,N-dimethyl-1-[5-[3-[7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-7-[4-[2-(5-pyridin-3-yl-1H-indazol-3-yl)-3H-imidazo[4,5-c]pyridin-7-yl]morpholin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]methanamine (CID 137099120) is N,N-dimethyl-1-[5-[3-[7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-7-[4-[2-(5-pyridin-3-yl-1H-indazol-3-yl)-3H-imidazo[4,5-c]pyridin-7-yl]morpholin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]methanamine.

What is the SMILES notation for N,N-dimethyl-1-[5-[3-[7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-7-[4-[2-(5-pyridin-3-yl-1H-indazol-3-yl)-3H-imidazo[4,5-c]pyridin-7-yl]morpholin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]methanamine?

The canonical SMILES for N,N-dimethyl-1-[5-[3-[7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-7-[4-[2-(5-pyridin-3-yl-1H-indazol-3-yl)-3H-imidazo[4,5-c]pyridin-7-yl]morpholin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]methanamine is CN(C)Cc1cncc(-c2cc(C3CN(c4cncc5[nH]c(-c6n[nH]c7ccc(-c8cccnc8)cc67)nc45)CCO3)c3n[nH]c(-c4nc5c(N6CCN(C)CC6)cncc5[nH]4)c3c2)c1.

What is the InChIKey of N,N-dimethyl-1-[5-[3-[7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-7-[4-[2-(5-pyridin-3-yl-1H-indazol-3-yl)-3H-imidazo[4,5-c]pyridin-7-yl]morpholin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]methanamine?

The InChIKey is MUXTWXYEIIJLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46N16O/c1-61(2)26-28-15-32(21-50-19-28)31-17-34(42-35(18-31)44(60-58-42)48-54-37-22-51-24-39(45(37)55-48)63-11-9-62(3)10-12-63)41-27-64(13-14-65-41)40-25-52-23-38-46(40)56-47(53-38)43-33-16-29(6-7-36(33)57-59-43)30-5-4-8-49-20-30/h4-8,15-25,41H,9-14,26-27H2,1-3H3,(H,53,56)(H,54,55)(H,57,59)(H,58,60).

What are the key properties of N,N-dimethyl-1-[5-[3-[7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-7-[4-[2-(5-pyridin-3-yl-1H-indazol-3-yl)-3H-imidazo[4,5-c]pyridin-7-yl]morpholin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]methanamine?

N,N-dimethyl-1-[5-[3-[7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-7-[4-[2-(5-pyridin-3-yl-1H-indazol-3-yl)-3H-imidazo[4,5-c]pyridin-7-yl]morpholin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]methanamine has a molecular weight of 863.01 g/mol, XLogP of 6.83, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-1-[5-[3-[7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-7-[4-[2-(5-pyridin-3-yl-1H-indazol-3-yl)-3H-imidazo[4,5-c]pyridin-7-yl]morpholin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]methanamine is sourced from PubChem (CID 137099120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 137099120 — identifiers, structure, computed properties (public domain)

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