2-[4-[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]amino]-2-fluorophenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanol

C20H16F4N6O2 — CID 11568564

IUPAC2-[4-[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]amino]-2-fluorophenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanol
SMILESNc1nc(Nc2ccc(Oc3ccnc4[nH]cc(CCO)c34)c(F)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H16F4N6O2/c21-12-7-11(28-16-8-15(20(22,23)24)29-19(25)30-16)1-2-13(12)32-14-3-5-26-18-17(14)10(4-6-31)9-27-18/h1-3,5,7-9,31H,4,6H2,(H,26,27)(H3,25,28,29,30)
InChIKeyZZOBZPVURKVBJS-UHFFFAOYSA-N
MW448.38 g/mol
LogP4.16
Rot. Bonds6

About 2-[4-[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]amino]-2-fluorophenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanol

2-[4-[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]amino]-2-fluorophenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanol (PubChem CID 11568564) has the molecular formula C20H16F4N6O2 and a molecular weight of 448.38 g/mol. Its IUPAC name is 2-[4-[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]amino]-2-fluorophenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanol.

Molecular Properties

Compound Name2-[4-[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]amino]-2-fluorophenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanol
PubChem CID11568564
Molecular FormulaC20H16F4N6O2
Molecular Weight448.38 g/mol
Exact Mass448.13
IUPAC Name2-[4-[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]amino]-2-fluorophenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanol
SMILESNc1nc(Nc2ccc(Oc3ccnc4[nH]cc(CCO)c34)c(F)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H16F4N6O2/c21-12-7-11(28-16-8-15(20(22,23)24)29-19(25)30-16)1-2-13(12)32-14-3-5-26-18-17(14)10(4-6-31)9-27-18/h1-3,5,7-9,31H,4,6H2,(H,26,27)(H3,25,28,29,30)
InChIKeyZZOBZPVURKVBJS-UHFFFAOYSA-N
XLogP4.16
TPSA121.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.38
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]amino]-2-fluorophenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanol?
The IUPAC name of 2-[4-[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]amino]-2-fluorophenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanol (CID 11568564) is 2-[4-[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]amino]-2-fluorophenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanol.
What is the SMILES notation for 2-[4-[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]amino]-2-fluorophenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanol?
The canonical SMILES for 2-[4-[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]amino]-2-fluorophenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanol is Nc1nc(Nc2ccc(Oc3ccnc4[nH]cc(CCO)c34)c(F)c2)cc(C(F)(F)F)n1.
What is the InChIKey of 2-[4-[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]amino]-2-fluorophenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanol?
The InChIKey is ZZOBZPVURKVBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N6O2/c21-12-7-11(28-16-8-15(20(22,23)24)29-19(25)30-16)1-2-13(12)32-14-3-5-26-18-17(14)10(4-6-31)9-27-18/h1-3,5,7-9,31H,4,6H2,(H,26,27)(H3,25,28,29,30).
What are the key properties of 2-[4-[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]amino]-2-fluorophenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanol?
2-[4-[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]amino]-2-fluorophenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanol has a molecular weight of 448.38 g/mol, XLogP of 4.16, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]amino]-2-fluorophenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanol is sourced from PubChem (CID 11568564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).