1-(2-methylphenyl)-2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]ethanol

C23H23N5OS — CID 24823517

IUPAC1-(2-methylphenyl)-2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]ethanol
SMILESCc1nc(-c2cccc(Nc3nccc(NCC(O)c4ccccc4C)n3)c2)cs1
InChIInChI=1S/C23H23N5OS/c1-15-6-3-4-9-19(15)21(29)13-25-22-10-11-24-23(28-22)27-18-8-5-7-17(12-18)20-14-30-16(2)26-20/h3-12,14,21,29H,13H2,1-2H3,(H2,24,25,27,28)
InChIKeyRYKKYIBJYBNSFU-UHFFFAOYSA-N
MW417.54 g/mol
LogP5.11
Rot. Bonds7

About 1-(2-methylphenyl)-2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]ethanol

1-(2-methylphenyl)-2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]ethanol (PubChem CID 24823517) has the molecular formula C23H23N5OS and a molecular weight of 417.54 g/mol. Its IUPAC name is 1-(2-methylphenyl)-2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name1-(2-methylphenyl)-2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]ethanol
PubChem CID24823517
Molecular FormulaC23H23N5OS
Molecular Weight417.54 g/mol
Exact Mass417.16
IUPAC Name1-(2-methylphenyl)-2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]ethanol
SMILESCc1nc(-c2cccc(Nc3nccc(NCC(O)c4ccccc4C)n3)c2)cs1
InChIInChI=1S/C23H23N5OS/c1-15-6-3-4-9-19(15)21(29)13-25-22-10-11-24-23(28-22)27-18-8-5-7-17(12-18)20-14-30-16(2)26-20/h3-12,14,21,29H,13H2,1-2H3,(H2,24,25,27,28)
InChIKeyRYKKYIBJYBNSFU-UHFFFAOYSA-N
XLogP5.11
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.54
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]ethanol?
The IUPAC name of 1-(2-methylphenyl)-2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]ethanol (CID 24823517) is 1-(2-methylphenyl)-2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 1-(2-methylphenyl)-2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 1-(2-methylphenyl)-2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]ethanol is Cc1nc(-c2cccc(Nc3nccc(NCC(O)c4ccccc4C)n3)c2)cs1.
What is the InChIKey of 1-(2-methylphenyl)-2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]ethanol?
The InChIKey is RYKKYIBJYBNSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5OS/c1-15-6-3-4-9-19(15)21(29)13-25-22-10-11-24-23(28-22)27-18-8-5-7-17(12-18)20-14-30-16(2)26-20/h3-12,14,21,29H,13H2,1-2H3,(H2,24,25,27,28).
What are the key properties of 1-(2-methylphenyl)-2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]ethanol?
1-(2-methylphenyl)-2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]ethanol has a molecular weight of 417.54 g/mol, XLogP of 5.11, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 24823517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).