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

C22H20FN5OS — CID 44530266

IUPAC1-(3-fluorophenyl)-2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]ethanol
SMILESCc1nc(-c2cccc(Nc3nccc(NCC(O)c4cccc(F)c4)n3)c2)cs1
InChIInChI=1S/C22H20FN5OS/c1-14-26-19(13-30-14)15-4-3-7-18(11-15)27-22-24-9-8-21(28-22)25-12-20(29)16-5-2-6-17(23)10-16/h2-11,13,20,29H,12H2,1H3,(H2,24,25,27,28)
InChIKeyMDSJVPFVVPCSRU-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.94
Rot. Bonds7

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

1-(3-fluorophenyl)-2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]ethanol (PubChem CID 44530266) has the molecular formula C22H20FN5OS and a molecular weight of 421.50 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name1-(3-fluorophenyl)-2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]ethanol
PubChem CID44530266
Molecular FormulaC22H20FN5OS
Molecular Weight421.50 g/mol
Exact Mass421.14
IUPAC Name1-(3-fluorophenyl)-2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]ethanol
SMILESCc1nc(-c2cccc(Nc3nccc(NCC(O)c4cccc(F)c4)n3)c2)cs1
InChIInChI=1S/C22H20FN5OS/c1-14-26-19(13-30-14)15-4-3-7-18(11-15)27-22-24-9-8-21(28-22)25-12-20(29)16-5-2-6-17(23)10-16/h2-11,13,20,29H,12H2,1H3,(H2,24,25,27,28)
InChIKeyMDSJVPFVVPCSRU-UHFFFAOYSA-N
XLogP4.94
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-(3-fluorophenyl)-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-(3-fluorophenyl)-2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]ethanol?
The IUPAC name of 1-(3-fluorophenyl)-2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]ethanol (CID 44530266) is 1-(3-fluorophenyl)-2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 1-(3-fluorophenyl)-2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 1-(3-fluorophenyl)-2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]ethanol is Cc1nc(-c2cccc(Nc3nccc(NCC(O)c4cccc(F)c4)n3)c2)cs1.
What is the InChIKey of 1-(3-fluorophenyl)-2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]ethanol?
The InChIKey is MDSJVPFVVPCSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5OS/c1-14-26-19(13-30-14)15-4-3-7-18(11-15)27-22-24-9-8-21(28-22)25-12-20(29)16-5-2-6-17(23)10-16/h2-11,13,20,29H,12H2,1H3,(H2,24,25,27,28).
What are the key properties of 1-(3-fluorophenyl)-2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]ethanol?
1-(3-fluorophenyl)-2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]ethanol has a molecular weight of 421.50 g/mol, XLogP of 4.94, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 44530266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).