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

C29H29F3N8O3S — CID 118704883

IUPAC2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(Nc2ncc(C(=O)Nc3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)s2)cc(N2CCN(CCO)CC2)n1
InChIInChI=1S/C29H29F3N8O3S/c1-18-34-24(16-25(35-18)40-10-8-39(9-11-40)12-13-41)38-28-33-17-23(44-28)27(43)37-22-7-3-6-21(15-22)36-26(42)19-4-2-5-20(14-19)29(30,31)32/h2-7,14-17,41H,8-13H2,1H3,(H,36,42)(H,37,43)(H,33,34,35,38)
InChIKeyGWJVXYZDNRXACJ-UHFFFAOYSA-N
MW626.67 g/mol
LogP4.62
Rot. Bonds9

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

2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide (PubChem CID 118704883) has the molecular formula C29H29F3N8O3S and a molecular weight of 626.67 g/mol. Its IUPAC name is 2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-[3-[[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-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide
PubChem CID118704883
Molecular FormulaC29H29F3N8O3S
Molecular Weight626.67 g/mol
Exact Mass626.20
IUPAC Name2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(Nc2ncc(C(=O)Nc3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)s2)cc(N2CCN(CCO)CC2)n1
InChIInChI=1S/C29H29F3N8O3S/c1-18-34-24(16-25(35-18)40-10-8-39(9-11-40)12-13-41)38-28-33-17-23(44-28)27(43)37-22-7-3-6-21(15-22)36-26(42)19-4-2-5-20(14-19)29(30,31)32/h2-7,14-17,41H,8-13H2,1H3,(H,36,42)(H,37,43)(H,33,34,35,38)
InChIKeyGWJVXYZDNRXACJ-UHFFFAOYSA-N
XLogP4.62
TPSA135.61 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.67
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

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Related Compounds

Das-dfgo-II-bodipy
CID 121225820
Das-dfgo-II
CID 11714353
N-(2-aminoethyl)-3-[2-[[4-(4,4-difluoropiperidin-1-yl)pyridin-2-yl]amino]-1,3-thiazol-5-yl]benzamide
CID 15980106
[3-[2-Methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
CID 118725465
N-[4-[2-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]benzamide
CID 122181804
N-(2,4-dimethyl-3-pyridinyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 146500949
N-(3,5-dimethyl-4-pyridinyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 146500952
2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(3-methyl-2-pyridinyl)-1,3-thiazole-5-carboxamide
CID 146500955
2-[[6-[4-(2-Hydroxyethyl)-1-Piperaziny]-2-Methyl-4-Pyrimidinyl]Amino]-N-(2-Methylphenyl)-5-Thiazolecarboxamide
CID 42609480
N-(2,6-dimethylphenyl)-2-[[2-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 130297214
US11530193, Example 40
CID 156171224
N-[3-[[4-(4-azanylpyrimidin-2-yl)-1,3-thiazol-2-yl]amino]-4-methyl-phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 168268154

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-[3-[[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-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide (CID 118704883) is 2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-[3-[[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-[3-[[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-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide is Cc1nc(Nc2ncc(C(=O)Nc3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)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-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide?
The InChIKey is GWJVXYZDNRXACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N8O3S/c1-18-34-24(16-25(35-18)40-10-8-39(9-11-40)12-13-41)38-28-33-17-23(44-28)27(43)37-22-7-3-6-21(15-22)36-26(42)19-4-2-5-20(14-19)29(30,31)32/h2-7,14-17,41H,8-13H2,1H3,(H,36,42)(H,37,43)(H,33,34,35,38).
What are the key properties of 2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide?
2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide has a molecular weight of 626.67 g/mol, XLogP of 4.62, 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-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118704883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).