2-[4-[[5-fluoro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropan-1-ol

C22H25FN4O3 — CID 22060268

IUPAC2-[4-[[5-fluoro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropan-1-ol
SMILESCC(C)(CO)c1ccc(Nc2nc(Nc3cccc(OCCO)c3)ncc2F)cc1
InChIInChI=1S/C22H25FN4O3/c1-22(2,14-29)15-6-8-16(9-7-15)25-20-19(23)13-24-21(27-20)26-17-4-3-5-18(12-17)30-11-10-28/h3-9,12-13,28-29H,10-11,14H2,1-2H3,(H2,24,25,26,27)
InChIKeyNJDLPKXKAHUHHC-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.74
Rot. Bonds9

About 2-[4-[[5-fluoro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropan-1-ol

2-[4-[[5-fluoro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropan-1-ol (PubChem CID 22060268) has the molecular formula C22H25FN4O3 and a molecular weight of 412.47 g/mol. Its IUPAC name is 2-[4-[[5-fluoro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-[4-[[5-fluoro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropan-1-ol
PubChem CID22060268
Molecular FormulaC22H25FN4O3
Molecular Weight412.47 g/mol
Exact Mass412.19
IUPAC Name2-[4-[[5-fluoro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropan-1-ol
SMILESCC(C)(CO)c1ccc(Nc2nc(Nc3cccc(OCCO)c3)ncc2F)cc1
InChIInChI=1S/C22H25FN4O3/c1-22(2,14-29)15-6-8-16(9-7-15)25-20-19(23)13-24-21(27-20)26-17-4-3-5-18(12-17)30-11-10-28/h3-9,12-13,28-29H,10-11,14H2,1-2H3,(H2,24,25,26,27)
InChIKeyNJDLPKXKAHUHHC-UHFFFAOYSA-N
XLogP3.74
TPSA99.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-fluoro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropan-1-ol?
The IUPAC name of 2-[4-[[5-fluoro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropan-1-ol (CID 22060268) is 2-[4-[[5-fluoro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropan-1-ol.
What is the SMILES notation for 2-[4-[[5-fluoro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropan-1-ol?
The canonical SMILES for 2-[4-[[5-fluoro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropan-1-ol is CC(C)(CO)c1ccc(Nc2nc(Nc3cccc(OCCO)c3)ncc2F)cc1.
What is the InChIKey of 2-[4-[[5-fluoro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropan-1-ol?
The InChIKey is NJDLPKXKAHUHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O3/c1-22(2,14-29)15-6-8-16(9-7-15)25-20-19(23)13-24-21(27-20)26-17-4-3-5-18(12-17)30-11-10-28/h3-9,12-13,28-29H,10-11,14H2,1-2H3,(H2,24,25,26,27).
What are the key properties of 2-[4-[[5-fluoro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropan-1-ol?
2-[4-[[5-fluoro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropan-1-ol has a molecular weight of 412.47 g/mol, XLogP of 3.74, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-fluoro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropan-1-ol is sourced from PubChem (CID 22060268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).