2-[4-methyl-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazol-5-yl]-1-(4-methylpiperazin-1-yl)ethanone

C27H30N8OS — CID 139215779

IUPAC2-[4-methyl-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazol-5-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1ccc(Nc2nc(C)c(CC(=O)N3CCN(C)CC3)s2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C27H30N8OS/c1-18-6-7-21(15-23(18)33-26-29-10-8-22(32-26)20-5-4-9-28-17-20)31-27-30-19(2)24(37-27)16-25(36)35-13-11-34(3)12-14-35/h4-10,15,17H,11-14,16H2,1-3H3,(H,30,31)(H,29,32,33)
InChIKeyGAYLHVVTRBDLGT-UHFFFAOYSA-N
MW514.66 g/mol
LogP4.42
Rot. Bonds7

About 2-[4-methyl-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazol-5-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[4-methyl-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazol-5-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 139215779) has the molecular formula C27H30N8OS and a molecular weight of 514.66 g/mol. Its IUPAC name is 2-[4-methyl-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazol-5-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-methyl-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazol-5-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID139215779
Molecular FormulaC27H30N8OS
Molecular Weight514.66 g/mol
Exact Mass514.23
IUPAC Name2-[4-methyl-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazol-5-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1ccc(Nc2nc(C)c(CC(=O)N3CCN(C)CC3)s2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C27H30N8OS/c1-18-6-7-21(15-23(18)33-26-29-10-8-22(32-26)20-5-4-9-28-17-20)31-27-30-19(2)24(37-27)16-25(36)35-13-11-34(3)12-14-35/h4-10,15,17H,11-14,16H2,1-3H3,(H,30,31)(H,29,32,33)
InChIKeyGAYLHVVTRBDLGT-UHFFFAOYSA-N
XLogP4.42
TPSA99.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.66
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[4-methyl-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazol-5-yl]-1-(4-methylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

Masitinib
CID 10074640
5-(4-Methylpiperazin-1-yl)-3-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]-1,2,3,4-tetrahydroquinazolin-2-one
CID 21064919
[6-[[4-[2-(Dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone
CID 163183800
Masitinib Mesylate
CID 25024769
2-[[3-(4-Ethanoyl-1,4-Diazepan-1-Yl)phenyl]amino]-4-[4-Methyl-2-(Methylamino)-1,3-Thiazol-5-Yl]pyrimidine-5-Carbonitrile
CID 70680234
N-{3-[4-(4-methyl-2-methylamino-thiazol-5-yl)-pyrimidin-2-ylamino]-benzyl}-acetamide
CID 10361685
N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide
CID 162648381
N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide
CID 162662281
N-{4-[2-(2-pyrimidinylamino)-1,3-thiazol-4-yl]phenyl}acetamide
CID 972289
1-(4-(4-(4-(2,4-Dimethylthiazol-5-yl)pyrimidin-2-ylamino)phenyl)piperazin-1-yl)ethanone
CID 10024433
1-(4-(4-(4-(4-Methyl-2-(methylamino)thiazol-5-yl)pyrimidin-2-ylamino)phenyl)piperazin-1-yl)ethanone
CID 10320107
1-[4-[3-[[4-[4-Methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 11575426

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazol-5-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-methyl-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazol-5-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 139215779) is 2-[4-methyl-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazol-5-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-methyl-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazol-5-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-methyl-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazol-5-yl]-1-(4-methylpiperazin-1-yl)ethanone is Cc1ccc(Nc2nc(C)c(CC(=O)N3CCN(C)CC3)s2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of 2-[4-methyl-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazol-5-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is GAYLHVVTRBDLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8OS/c1-18-6-7-21(15-23(18)33-26-29-10-8-22(32-26)20-5-4-9-28-17-20)31-27-30-19(2)24(37-27)16-25(36)35-13-11-34(3)12-14-35/h4-10,15,17H,11-14,16H2,1-3H3,(H,30,31)(H,29,32,33).
What are the key properties of 2-[4-methyl-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazol-5-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[4-methyl-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazol-5-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 514.66 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazol-5-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 139215779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).