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

C22H21N5OS — CID 24823181

IUPAC2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]-1-phenylethanol
SMILESCc1nc(-c2cccc(Nc3nccc(NCC(O)c4ccccc4)n3)c2)cs1
InChIInChI=1S/C22H21N5OS/c1-15-25-19(14-29-15)17-8-5-9-18(12-17)26-22-23-11-10-21(27-22)24-13-20(28)16-6-3-2-4-7-16/h2-12,14,20,28H,13H2,1H3,(H2,23,24,26,27)
InChIKeyOVYXTUYDCGLOTM-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.80
Rot. Bonds7

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

2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]-1-phenylethanol (PubChem CID 24823181) has the molecular formula C22H21N5OS and a molecular weight of 403.51 g/mol. Its IUPAC name is 2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]-1-phenylethanol.

Molecular Properties

Compound Name2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]-1-phenylethanol
PubChem CID24823181
Molecular FormulaC22H21N5OS
Molecular Weight403.51 g/mol
Exact Mass403.15
IUPAC Name2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]-1-phenylethanol
SMILESCc1nc(-c2cccc(Nc3nccc(NCC(O)c4ccccc4)n3)c2)cs1
InChIInChI=1S/C22H21N5OS/c1-15-25-19(14-29-15)17-8-5-9-18(12-17)26-22-23-11-10-21(27-22)24-13-20(28)16-6-3-2-4-7-16/h2-12,14,20,28H,13H2,1H3,(H2,23,24,26,27)
InChIKeyOVYXTUYDCGLOTM-UHFFFAOYSA-N
XLogP4.80
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]-1-phenylethanol?
The IUPAC name of 2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]-1-phenylethanol (CID 24823181) is 2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]-1-phenylethanol.
What is the SMILES notation for 2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]-1-phenylethanol?
The canonical SMILES for 2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]-1-phenylethanol is Cc1nc(-c2cccc(Nc3nccc(NCC(O)c4ccccc4)n3)c2)cs1.
What is the InChIKey of 2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]-1-phenylethanol?
The InChIKey is OVYXTUYDCGLOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5OS/c1-15-25-19(14-29-15)17-8-5-9-18(12-17)26-22-23-11-10-21(27-22)24-13-20(28)16-6-3-2-4-7-16/h2-12,14,20,28H,13H2,1H3,(H2,23,24,26,27).
What are the key properties of 2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]-1-phenylethanol?
2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]-1-phenylethanol has a molecular weight of 403.51 g/mol, XLogP of 4.80, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]-1-phenylethanol is sourced from PubChem (CID 24823181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).