2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-2-methyl-4-[4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazin-1-yl]ethanone

C24H31F3N10OS — CID 90479959

IUPAC2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-2-methyl-4-[4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazin-1-yl]ethanone
SMILESCc1nc(C)n(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(N4CCN(C)CC4)nc3)C[C@H]2C)n1
InChIInChI=1S/C24H31F3N10OS/c1-15-13-35(9-10-36(15)19(38)14-37-17(3)30-16(2)32-37)21-20(31-22(39-21)24(25,26)27)18-11-28-23(29-12-18)34-7-5-33(4)6-8-34/h11-12,15H,5-10,13-14H2,1-4H3/t15-/m1/s1
InChIKeyOZTXIZPIOWLUFK-OAHLLOKOSA-N
MW564.64 g/mol
LogP2.32
Rot. Bonds5

About 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-2-methyl-4-[4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazin-1-yl]ethanone

2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-2-methyl-4-[4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazin-1-yl]ethanone (PubChem CID 90479959) has the molecular formula C24H31F3N10OS and a molecular weight of 564.64 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-2-methyl-4-[4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-2-methyl-4-[4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazin-1-yl]ethanone
PubChem CID90479959
Molecular FormulaC24H31F3N10OS
Molecular Weight564.64 g/mol
Exact Mass564.24
IUPAC Name2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-2-methyl-4-[4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazin-1-yl]ethanone
SMILESCc1nc(C)n(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(N4CCN(C)CC4)nc3)C[C@H]2C)n1
InChIInChI=1S/C24H31F3N10OS/c1-15-13-35(9-10-36(15)19(38)14-37-17(3)30-16(2)32-37)21-20(31-22(39-21)24(25,26)27)18-11-28-23(29-12-18)34-7-5-33(4)6-8-34/h11-12,15H,5-10,13-14H2,1-4H3/t15-/m1/s1
InChIKeyOZTXIZPIOWLUFK-OAHLLOKOSA-N
XLogP2.32
TPSA99.41 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.64
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-2-methyl-4-[4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-2-methyl-4-[4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-2-methyl-4-[4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazin-1-yl]ethanone (CID 90479959) is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-2-methyl-4-[4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-2-methyl-4-[4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-2-methyl-4-[4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazin-1-yl]ethanone is Cc1nc(C)n(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(N4CCN(C)CC4)nc3)C[C@H]2C)n1.
What is the InChIKey of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-2-methyl-4-[4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazin-1-yl]ethanone?
The InChIKey is OZTXIZPIOWLUFK-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H31F3N10OS/c1-15-13-35(9-10-36(15)19(38)14-37-17(3)30-16(2)32-37)21-20(31-22(39-21)24(25,26)27)18-11-28-23(29-12-18)34-7-5-33(4)6-8-34/h11-12,15H,5-10,13-14H2,1-4H3/t15-/m1/s1.
What are the key properties of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-2-methyl-4-[4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazin-1-yl]ethanone?
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-2-methyl-4-[4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazin-1-yl]ethanone has a molecular weight of 564.64 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-2-methyl-4-[4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 90479959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).