4-methyl-5-[3-methyl-7-[[6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]pyridazin-3-yl]amino]imidazo[4,5-b]pyridin-5-yl]oxypyridine-2-carbonitrile

C25H28N10O — CID 138571633

About 4-methyl-5-[3-methyl-7-[[6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]pyridazin-3-yl]amino]imidazo[4,5-b]pyridin-5-yl]oxypyridine-2-carbonitrile

4-methyl-5-[3-methyl-7-[[6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]pyridazin-3-yl]amino]imidazo[4,5-b]pyridin-5-yl]oxypyridine-2-carbonitrile (PubChem CID 138571633) has the molecular formula C25H28N10O and a molecular weight of 484.57 g/mol. Its IUPAC name is 4-methyl-5-[3-methyl-7-[[6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]pyridazin-3-yl]amino]imidazo[4,5-b]pyridin-5-yl]oxypyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-methyl-5-[3-methyl-7-[[6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]pyridazin-3-yl]amino]imidazo[4,5-b]pyridin-5-yl]oxypyridine-2-carbonitrile
• PubChem CID: 138571633
• Molecular Formula: C25H28N10O
• Molecular Weight: 484.57 g/mol
• Exact Mass: 484.24
• IUPAC Name: 4-methyl-5-[3-methyl-7-[[6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]pyridazin-3-yl]amino]imidazo[4,5-b]pyridin-5-yl]oxypyridine-2-carbonitrile
• SMILES: Cc1cc(C#N)ncc1Oc1cc(Nc2ccc(N3C[C@@H](C)N(C)[C@@H](C)C3)nn2)c2ncn(C)c2n1
• InChI: InChI=1S/C25H28N10O/c1-15-8-18(10-26)27-11-20(15)36-23-9-19(24-25(30-23)33(4)14-28-24)29-21-6-7-22(32-31-21)35-12-16(2)34(5)17(3)13-35/h6-9,11,14,16-17H,12-13H2,1-5H3,(H,29,30,31)/t16-,17+
• InChIKey: ZLZPLFCWNAIVRT-CALCHBBNSA-N
• XLogP: 3.40
• TPSA: 120.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.57
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[3-methyl-7-[[6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]pyridazin-3-yl]amino]imidazo[4,5-b]pyridin-5-yl]oxypyridine-2-carbonitrile?

The IUPAC name of 4-methyl-5-[3-methyl-7-[[6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]pyridazin-3-yl]amino]imidazo[4,5-b]pyridin-5-yl]oxypyridine-2-carbonitrile (CID 138571633) is 4-methyl-5-[3-methyl-7-[[6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]pyridazin-3-yl]amino]imidazo[4,5-b]pyridin-5-yl]oxypyridine-2-carbonitrile.

What is the SMILES notation for 4-methyl-5-[3-methyl-7-[[6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]pyridazin-3-yl]amino]imidazo[4,5-b]pyridin-5-yl]oxypyridine-2-carbonitrile?

The canonical SMILES for 4-methyl-5-[3-methyl-7-[[6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]pyridazin-3-yl]amino]imidazo[4,5-b]pyridin-5-yl]oxypyridine-2-carbonitrile is Cc1cc(C#N)ncc1Oc1cc(Nc2ccc(N3C[C@@H](C)N(C)[C@@H](C)C3)nn2)c2ncn(C)c2n1.

What is the InChIKey of 4-methyl-5-[3-methyl-7-[[6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]pyridazin-3-yl]amino]imidazo[4,5-b]pyridin-5-yl]oxypyridine-2-carbonitrile?

The InChIKey is ZLZPLFCWNAIVRT-CALCHBBNSA-N. The full InChI is InChI=1S/C25H28N10O/c1-15-8-18(10-26)27-11-20(15)36-23-9-19(24-25(30-23)33(4)14-28-24)29-21-6-7-22(32-31-21)35-12-16(2)34(5)17(3)13-35/h6-9,11,14,16-17H,12-13H2,1-5H3,(H,29,30,31)/t16-,17+.

What are the key properties of 4-methyl-5-[3-methyl-7-[[6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]pyridazin-3-yl]amino]imidazo[4,5-b]pyridin-5-yl]oxypyridine-2-carbonitrile?

4-methyl-5-[3-methyl-7-[[6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]pyridazin-3-yl]amino]imidazo[4,5-b]pyridin-5-yl]oxypyridine-2-carbonitrile has a molecular weight of 484.57 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-5-[3-methyl-7-[[6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]pyridazin-3-yl]amino]imidazo[4,5-b]pyridin-5-yl]oxypyridine-2-carbonitrile is sourced from PubChem (CID 138571633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).