2-[4-[3-chloro-4-[3-(1,1-difluoro-2,2-dimethylpropyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol

C25H25ClF2N4O2 — CID 59453317

IUPAC2-[4-[3-chloro-4-[3-(1,1-difluoro-2,2-dimethylpropyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol
SMILESCC(C)(C)C(F)(F)c1cccc(Oc2ccc(Nc3ncnc4ccn(CCO)c34)cc2Cl)c1
InChIInChI=1S/C25H25ClF2N4O2/c1-24(2,3)25(27,28)16-5-4-6-18(13-16)34-21-8-7-17(14-19(21)26)31-23-22-20(29-15-30-23)9-10-32(22)11-12-33/h4-10,13-15,33H,11-12H2,1-3H3,(H,29,30,31)
InChIKeyASOHCSBITPPPJV-UHFFFAOYSA-N
MW486.95 g/mol
LogP6.75
Rot. Bonds7

About 2-[4-[3-chloro-4-[3-(1,1-difluoro-2,2-dimethylpropyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol

2-[4-[3-chloro-4-[3-(1,1-difluoro-2,2-dimethylpropyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol (PubChem CID 59453317) has the molecular formula C25H25ClF2N4O2 and a molecular weight of 486.95 g/mol. Its IUPAC name is 2-[4-[3-chloro-4-[3-(1,1-difluoro-2,2-dimethylpropyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol.

Molecular Properties

Compound Name2-[4-[3-chloro-4-[3-(1,1-difluoro-2,2-dimethylpropyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol
PubChem CID59453317
Molecular FormulaC25H25ClF2N4O2
Molecular Weight486.95 g/mol
Exact Mass486.16
IUPAC Name2-[4-[3-chloro-4-[3-(1,1-difluoro-2,2-dimethylpropyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol
SMILESCC(C)(C)C(F)(F)c1cccc(Oc2ccc(Nc3ncnc4ccn(CCO)c34)cc2Cl)c1
InChIInChI=1S/C25H25ClF2N4O2/c1-24(2,3)25(27,28)16-5-4-6-18(13-16)34-21-8-7-17(14-19(21)26)31-23-22-20(29-15-30-23)9-10-32(22)11-12-33/h4-10,13-15,33H,11-12H2,1-3H3,(H,29,30,31)
InChIKeyASOHCSBITPPPJV-UHFFFAOYSA-N
XLogP6.75
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.95
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-chloro-4-[3-(1,1-difluoro-2,2-dimethylpropyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol?
The IUPAC name of 2-[4-[3-chloro-4-[3-(1,1-difluoro-2,2-dimethylpropyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol (CID 59453317) is 2-[4-[3-chloro-4-[3-(1,1-difluoro-2,2-dimethylpropyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol.
What is the SMILES notation for 2-[4-[3-chloro-4-[3-(1,1-difluoro-2,2-dimethylpropyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol?
The canonical SMILES for 2-[4-[3-chloro-4-[3-(1,1-difluoro-2,2-dimethylpropyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol is CC(C)(C)C(F)(F)c1cccc(Oc2ccc(Nc3ncnc4ccn(CCO)c34)cc2Cl)c1.
What is the InChIKey of 2-[4-[3-chloro-4-[3-(1,1-difluoro-2,2-dimethylpropyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol?
The InChIKey is ASOHCSBITPPPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF2N4O2/c1-24(2,3)25(27,28)16-5-4-6-18(13-16)34-21-8-7-17(14-19(21)26)31-23-22-20(29-15-30-23)9-10-32(22)11-12-33/h4-10,13-15,33H,11-12H2,1-3H3,(H,29,30,31).
What are the key properties of 2-[4-[3-chloro-4-[3-(1,1-difluoro-2,2-dimethylpropyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol?
2-[4-[3-chloro-4-[3-(1,1-difluoro-2,2-dimethylpropyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol has a molecular weight of 486.95 g/mol, XLogP of 6.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-chloro-4-[3-(1,1-difluoro-2,2-dimethylpropyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol is sourced from PubChem (CID 59453317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).