2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide

C30H31F3N8O3S — CID 11714353

IUPAC2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(Nc2ncc(C(=O)Nc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)s2)cc(N2CCN(CCO)CC2)n1
InChIInChI=1S/C30H31F3N8O3S/c1-18-6-7-22(37-27(43)20-4-3-5-21(14-20)30(31,32)33)15-23(18)38-28(44)24-17-34-29(45-24)39-25-16-26(36-19(2)35-25)41-10-8-40(9-11-41)12-13-42/h3-7,14-17,42H,8-13H2,1-2H3,(H,37,43)(H,38,44)(H,34,35,36,39)
InChIKeyANEBQUSWQAQFQB-UHFFFAOYSA-N
MW640.69 g/mol
LogP4.93
Rot. Bonds9

About 2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide

2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide (PubChem CID 11714353) has the molecular formula C30H31F3N8O3S and a molecular weight of 640.69 g/mol. Its IUPAC name is 2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide
PubChem CID11714353
Molecular FormulaC30H31F3N8O3S
Molecular Weight640.69 g/mol
Exact Mass640.22
IUPAC Name2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(Nc2ncc(C(=O)Nc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)s2)cc(N2CCN(CCO)CC2)n1
InChIInChI=1S/C30H31F3N8O3S/c1-18-6-7-22(37-27(43)20-4-3-5-21(14-20)30(31,32)33)15-23(18)38-28(44)24-17-34-29(45-24)39-25-16-26(36-19(2)35-25)41-10-8-40(9-11-41)12-13-42/h3-7,14-17,42H,8-13H2,1-2H3,(H,37,43)(H,38,44)(H,34,35,36,39)
InChIKeyANEBQUSWQAQFQB-UHFFFAOYSA-N
XLogP4.93
TPSA135.61 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.69
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide (CID 11714353) is 2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide is Cc1nc(Nc2ncc(C(=O)Nc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)s2)cc(N2CCN(CCO)CC2)n1.
What is the InChIKey of 2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide?
The InChIKey is ANEBQUSWQAQFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N8O3S/c1-18-6-7-22(37-27(43)20-4-3-5-21(14-20)30(31,32)33)15-23(18)38-28(44)24-17-34-29(45-24)39-25-16-26(36-19(2)35-25)41-10-8-40(9-11-41)12-13-42/h3-7,14-17,42H,8-13H2,1-2H3,(H,37,43)(H,38,44)(H,34,35,36,39).
What are the key properties of 2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide?
2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide has a molecular weight of 640.69 g/mol, XLogP of 4.93, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 11714353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).