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

C23H23N5OS — CID 24824117

IUPAC1-(4-methylphenyl)-2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]ethanol
SMILESCc1ccc(C(O)CNc2ccnc(Nc3cccc(-c4csc(C)n4)c3)n2)cc1
InChIInChI=1S/C23H23N5OS/c1-15-6-8-17(9-7-15)21(29)13-25-22-10-11-24-23(28-22)27-19-5-3-4-18(12-19)20-14-30-16(2)26-20/h3-12,14,21,29H,13H2,1-2H3,(H2,24,25,27,28)
InChIKeyPBCVVRYQEOBKET-UHFFFAOYSA-N
MW417.54 g/mol
LogP5.11
Rot. Bonds7

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

1-(4-methylphenyl)-2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]ethanol (PubChem CID 24824117) has the molecular formula C23H23N5OS and a molecular weight of 417.54 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]ethanol
PubChem CID24824117
Molecular FormulaC23H23N5OS
Molecular Weight417.54 g/mol
Exact Mass417.16
IUPAC Name1-(4-methylphenyl)-2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]ethanol
SMILESCc1ccc(C(O)CNc2ccnc(Nc3cccc(-c4csc(C)n4)c3)n2)cc1
InChIInChI=1S/C23H23N5OS/c1-15-6-8-17(9-7-15)21(29)13-25-22-10-11-24-23(28-22)27-19-5-3-4-18(12-19)20-14-30-16(2)26-20/h3-12,14,21,29H,13H2,1-2H3,(H2,24,25,27,28)
InChIKeyPBCVVRYQEOBKET-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

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]ethanol?
The IUPAC name of 1-(4-methylphenyl)-2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]ethanol (CID 24824117) is 1-(4-methylphenyl)-2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 1-(4-methylphenyl)-2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 1-(4-methylphenyl)-2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]ethanol is Cc1ccc(C(O)CNc2ccnc(Nc3cccc(-c4csc(C)n4)c3)n2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]ethanol?
The InChIKey is PBCVVRYQEOBKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5OS/c1-15-6-8-17(9-7-15)21(29)13-25-22-10-11-24-23(28-22)27-19-5-3-4-18(12-19)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-(4-methylphenyl)-2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]ethanol?
1-(4-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-(4-methylphenyl)-2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 24824117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).