2-[[2-ethyl-7-methyl-5-[4-(4-methylpiperazine-1-carbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C31H36FN9OS — CID 146267613

About 2-[[2-ethyl-7-methyl-5-[4-(4-methylpiperazine-1-carbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[[2-ethyl-7-methyl-5-[4-(4-methylpiperazine-1-carbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 146267613) has the molecular formula C31H36FN9OS and a molecular weight of 601.76 g/mol. Its IUPAC name is 2-[[2-ethyl-7-methyl-5-[4-(4-methylpiperazine-1-carbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[2-ethyl-7-methyl-5-[4-(4-methylpiperazine-1-carbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• PubChem CID: 146267613
• Molecular Formula: C31H36FN9OS
• Molecular Weight: 601.76 g/mol
• Exact Mass: 601.27
• IUPAC Name: 2-[[2-ethyl-7-methyl-5-[4-(4-methylpiperazine-1-carbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• SMILES: CCc1nn2c(C)cc(N3CCN(C(=O)N4CCN(C)CC4)CC3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
• InChI: InChI=1S/C31H36FN9OS/c1-5-25-29(37(4)30-34-28(27(20-33)43-30)22-6-8-23(32)9-7-22)26-19-24(18-21(2)41(26)35-25)38-14-16-40(17-15-38)31(42)39-12-10-36(3)11-13-39/h6-9,18-19H,5,10-17H2,1-4H3
• InChIKey: YGHCOVCZEKGQBX-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 87.25 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.76
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethyl-7-methyl-5-[4-(4-methylpiperazine-1-carbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The IUPAC name of 2-[[2-ethyl-7-methyl-5-[4-(4-methylpiperazine-1-carbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 146267613) is 2-[[2-ethyl-7-methyl-5-[4-(4-methylpiperazine-1-carbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

What is the SMILES notation for 2-[[2-ethyl-7-methyl-5-[4-(4-methylpiperazine-1-carbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The canonical SMILES for 2-[[2-ethyl-7-methyl-5-[4-(4-methylpiperazine-1-carbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCc1nn2c(C)cc(N3CCN(C(=O)N4CCN(C)CC4)CC3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.

What is the InChIKey of 2-[[2-ethyl-7-methyl-5-[4-(4-methylpiperazine-1-carbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The InChIKey is YGHCOVCZEKGQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN9OS/c1-5-25-29(37(4)30-34-28(27(20-33)43-30)22-6-8-23(32)9-7-22)26-19-24(18-21(2)41(26)35-25)38-14-16-40(17-15-38)31(42)39-12-10-36(3)11-13-39/h6-9,18-19H,5,10-17H2,1-4H3.

What are the key properties of 2-[[2-ethyl-7-methyl-5-[4-(4-methylpiperazine-1-carbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

2-[[2-ethyl-7-methyl-5-[4-(4-methylpiperazine-1-carbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 601.76 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-ethyl-7-methyl-5-[4-(4-methylpiperazine-1-carbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 146267613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).