2-[[2-ethyl-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

C30H34FN9OS — CID 146267628

About 2-[[2-ethyl-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-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 146267628) has the molecular formula C30H34FN9OS and a molecular weight of 587.73 g/mol. Its IUPAC name is 2-[[2-ethyl-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-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: 146267628
• Molecular Formula: C30H34FN9OS
• Molecular Weight: 587.73 g/mol
• Exact Mass: 587.26
• IUPAC Name: 2-[[2-ethyl-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: CCc1nn2ccc(N3CCN(C(=O)N4CCN(C)CC4)CC3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
• InChI: InChI=1S/C30H34FN9OS/c1-4-24-28(36(3)29-33-27(26(20-32)42-29)21-5-7-22(31)8-6-21)25-19-23(9-10-40(25)34-24)37-15-17-39(18-16-37)30(41)38-13-11-35(2)12-14-38/h5-10,19H,4,11-18H2,1-3H3
• InChIKey: IKNWYNYKWGCKFQ-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 87.25 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.73
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethyl-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-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 146267628) is 2-[[2-ethyl-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-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-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 CCc1nn2ccc(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-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 IKNWYNYKWGCKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN9OS/c1-4-24-28(36(3)29-33-27(26(20-32)42-29)21-5-7-22(31)8-6-21)25-19-23(9-10-40(25)34-24)37-15-17-39(18-16-37)30(41)38-13-11-35(2)12-14-38/h5-10,19H,4,11-18H2,1-3H3.

What are the key properties of 2-[[2-ethyl-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-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 587.73 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-ethyl-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 146267628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).