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

C28H31N7O3S — CID 121225818

IUPAC2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-methyl-4-phenoxyphenyl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(Nc2ncc(C(=O)Nc3ccc(Oc4ccccc4)cc3C)s2)cc(N2CCN(CCO)CC2)n1
InChIInChI=1S/C28H31N7O3S/c1-19-16-22(38-21-6-4-3-5-7-21)8-9-23(19)32-27(37)24-18-29-28(39-24)33-25-17-26(31-20(2)30-25)35-12-10-34(11-13-35)14-15-36/h3-9,16-18,36H,10-15H2,1-2H3,(H,32,37)(H,29,30,31,33)
InChIKeyYNYJXKOBWFTYSQ-UHFFFAOYSA-N
MW545.67 g/mol
LogP4.45
Rot. Bonds9

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

2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-methyl-4-phenoxyphenyl)-1,3-thiazole-5-carboxamide (PubChem CID 121225818) has the molecular formula C28H31N7O3S and a molecular weight of 545.67 g/mol. Its IUPAC name is 2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-methyl-4-phenoxyphenyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-methyl-4-phenoxyphenyl)-1,3-thiazole-5-carboxamide
PubChem CID121225818
Molecular FormulaC28H31N7O3S
Molecular Weight545.67 g/mol
Exact Mass545.22
IUPAC Name2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-methyl-4-phenoxyphenyl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(Nc2ncc(C(=O)Nc3ccc(Oc4ccccc4)cc3C)s2)cc(N2CCN(CCO)CC2)n1
InChIInChI=1S/C28H31N7O3S/c1-19-16-22(38-21-6-4-3-5-7-21)8-9-23(19)32-27(37)24-18-29-28(39-24)33-25-17-26(31-20(2)30-25)35-12-10-34(11-13-35)14-15-36/h3-9,16-18,36H,10-15H2,1-2H3,(H,32,37)(H,29,30,31,33)
InChIKeyYNYJXKOBWFTYSQ-UHFFFAOYSA-N
XLogP4.45
TPSA115.74 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.67
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Related Compounds

Phenyl 4-(6-((5-((2-chloro-6-methylphenyl)carbamoyl)thiazol-2-yl)amino)-2-methylpyrimidin-4-yl)-piperazine-1-carboxylate (3g)
CID 126961585
N-(4-fluorophenyl)-2-{[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino}-1,3-thiazole-5-carboxamide
CID 11663832
2-({6-[4-(2-Hydroxyethyl)piperazin-1-Yl]-2-Methylpyrimidin-4-Yl}amino)-N-(4-Phenoxyphenyl)-1,3-Thiazole-5-Carboxamide
CID 118704885
2-(6-methoxy-7-(3-morpholinopropoxy)quinazolin-4-ylamino)-N-phenylthiazole-5-carboxamide
CID 44591672
N-[(2-methylpyrimidin-4-yl)methyl]-2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carboxamide
CID 91754754
N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carboxamide
CID 91754765
2-[[2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-[(2-methylpyrimidin-4-yl)methyl]-1,3-thiazole-5-carboxamide
CID 91754783
N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetyl]amino]propyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 168902240
1-[2-Methyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-(1,3-thiazol-2-yl)urea
CID 137657487
N-(4-methoxyphenyl)-5-[5-(4-piperazin-1-ylphenylcarbamoyl)thiazol-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 175673026
N-(3-fluoro-2-methoxyphenyl)-2-((6-(4-(2-hydroxyethyl)piperazin-1-yl)-2-methylpyrimidin-4-yl)amino)thiazole-5-carboxamide
CID 142458526
5-Thiazolecarboxamide, N-(2-chloro-4-hydroxy-6-methylphenyl)-2-((6-(4-(2-hydroxyethyl)-1-piperazinyl)-2-methyl-4-pyrimidinyl)amino)-
CID 11854533

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-4-phenoxyphenyl)-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-4-phenoxyphenyl)-1,3-thiazole-5-carboxamide (CID 121225818) is 2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-methyl-4-phenoxyphenyl)-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-4-phenoxyphenyl)-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-4-phenoxyphenyl)-1,3-thiazole-5-carboxamide is Cc1nc(Nc2ncc(C(=O)Nc3ccc(Oc4ccccc4)cc3C)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-4-phenoxyphenyl)-1,3-thiazole-5-carboxamide?
The InChIKey is YNYJXKOBWFTYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O3S/c1-19-16-22(38-21-6-4-3-5-7-21)8-9-23(19)32-27(37)24-18-29-28(39-24)33-25-17-26(31-20(2)30-25)35-12-10-34(11-13-35)14-15-36/h3-9,16-18,36H,10-15H2,1-2H3,(H,32,37)(H,29,30,31,33).
What are the key properties of 2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-methyl-4-phenoxyphenyl)-1,3-thiazole-5-carboxamide?
2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-methyl-4-phenoxyphenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 545.67 g/mol, XLogP of 4.45, 9 rotatable bonds, 3 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-4-phenoxyphenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 121225818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).