2-[[2-ethyl-5-[4-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;methane

C30H36FN9O2S — CID 157240713

About 2-[[2-ethyl-5-[4-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;methane

2-[[2-ethyl-5-[4-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;methane (PubChem CID 157240713) has the molecular formula C30H36FN9O2S and a molecular weight of 605.74 g/mol. Its IUPAC name is 2-[[2-ethyl-5-[4-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;methane.

Molecular Properties

• Compound Name: 2-[[2-ethyl-5-[4-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;methane
• PubChem CID: 157240713
• Molecular Formula: C30H36FN9O2S
• Molecular Weight: 605.74 g/mol
• Exact Mass: 605.27
• IUPAC Name: 2-[[2-ethyl-5-[4-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;methane
• SMILES: C.CCc1nn2ccc(N3CCN(CC(=O)N4CC(C)(O)C4)CC3)nc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
• InChI: InChI=1S/C29H32FN9O2S.CH4/c1-4-21-26(35(3)28-33-25(22(15-31)42-28)19-5-7-20(30)8-6-19)27-32-23(9-10-39(27)34-21)37-13-11-36(12-14-37)16-24(40)38-17-29(2,41)18-38;/h5-10,41H,4,11-14,16-18H2,1-3H3;1H4
• InChIKey: AVEHRANQZLOJCQ-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 117.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.74
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethyl-5-[4-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;methane?

The IUPAC name of 2-[[2-ethyl-5-[4-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;methane (CID 157240713) is 2-[[2-ethyl-5-[4-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;methane.

What is the SMILES notation for 2-[[2-ethyl-5-[4-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;methane?

The canonical SMILES for 2-[[2-ethyl-5-[4-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;methane is C.CCc1nn2ccc(N3CCN(CC(=O)N4CC(C)(O)C4)CC3)nc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.

What is the InChIKey of 2-[[2-ethyl-5-[4-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;methane?

The InChIKey is AVEHRANQZLOJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN9O2S.CH4/c1-4-21-26(35(3)28-33-25(22(15-31)42-28)19-5-7-20(30)8-6-19)27-32-23(9-10-39(27)34-21)37-13-11-36(12-14-37)16-24(40)38-17-29(2,41)18-38;/h5-10,41H,4,11-14,16-18H2,1-3H3;1H4.

What are the key properties of 2-[[2-ethyl-5-[4-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;methane?

2-[[2-ethyl-5-[4-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;methane has a molecular weight of 605.74 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-ethyl-5-[4-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;methane is sourced from PubChem (CID 157240713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).