1-[(7-fluoro-3,4-dihydro-2H-chromen-3-yl)oxy]-2-methylpropan-2-ol;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C20H22F4N4O3 — CID 167482896

IUPAC1-[(7-fluoro-3,4-dihydro-2H-chromen-3-yl)oxy]-2-methylpropan-2-ol;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC(C)(O)COC1COc2cc(F)ccc2C1.Nc1ncnc2[nH]c(C(F)(F)F)cc12
InChIInChI=1S/C13H17FO3.C7H5F3N4/c1-13(2,15)8-17-11-5-9-3-4-10(14)6-12(9)16-7-11;8-7(9,10)4-1-3-5(11)12-2-13-6(3)14-4/h3-4,6,11,15H,5,7-8H2,1-2H3;1-2H,(H3,11,12,13,14)
InChIKeyPIPDPIKDDRHLHO-UHFFFAOYSA-N
MW442.41 g/mol
LogP3.48
Rot. Bonds3

About 1-[(7-fluoro-3,4-dihydro-2H-chromen-3-yl)oxy]-2-methylpropan-2-ol;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

1-[(7-fluoro-3,4-dihydro-2H-chromen-3-yl)oxy]-2-methylpropan-2-ol;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 167482896) has the molecular formula C20H22F4N4O3 and a molecular weight of 442.41 g/mol. Its IUPAC name is 1-[(7-fluoro-3,4-dihydro-2H-chromen-3-yl)oxy]-2-methylpropan-2-ol;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[(7-fluoro-3,4-dihydro-2H-chromen-3-yl)oxy]-2-methylpropan-2-ol;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID167482896
Molecular FormulaC20H22F4N4O3
Molecular Weight442.41 g/mol
Exact Mass442.16
IUPAC Name1-[(7-fluoro-3,4-dihydro-2H-chromen-3-yl)oxy]-2-methylpropan-2-ol;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC(C)(O)COC1COc2cc(F)ccc2C1.Nc1ncnc2[nH]c(C(F)(F)F)cc12
InChIInChI=1S/C13H17FO3.C7H5F3N4/c1-13(2,15)8-17-11-5-9-3-4-10(14)6-12(9)16-7-11;8-7(9,10)4-1-3-5(11)12-2-13-6(3)14-4/h3-4,6,11,15H,5,7-8H2,1-2H3;1-2H,(H3,11,12,13,14)
InChIKeyPIPDPIKDDRHLHO-UHFFFAOYSA-N
XLogP3.48
TPSA106.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.41
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(7-fluoro-3,4-dihydro-2H-chromen-3-yl)oxy]-2-methylpropan-2-ol;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(7-fluoro-3,4-dihydro-2H-chromen-3-yl)oxy]-2-methylpropan-2-ol;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 1-[(7-fluoro-3,4-dihydro-2H-chromen-3-yl)oxy]-2-methylpropan-2-ol;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 167482896) is 1-[(7-fluoro-3,4-dihydro-2H-chromen-3-yl)oxy]-2-methylpropan-2-ol;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[(7-fluoro-3,4-dihydro-2H-chromen-3-yl)oxy]-2-methylpropan-2-ol;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 1-[(7-fluoro-3,4-dihydro-2H-chromen-3-yl)oxy]-2-methylpropan-2-ol;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CC(C)(O)COC1COc2cc(F)ccc2C1.Nc1ncnc2[nH]c(C(F)(F)F)cc12.
What is the InChIKey of 1-[(7-fluoro-3,4-dihydro-2H-chromen-3-yl)oxy]-2-methylpropan-2-ol;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is PIPDPIKDDRHLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO3.C7H5F3N4/c1-13(2,15)8-17-11-5-9-3-4-10(14)6-12(9)16-7-11;8-7(9,10)4-1-3-5(11)12-2-13-6(3)14-4/h3-4,6,11,15H,5,7-8H2,1-2H3;1-2H,(H3,11,12,13,14).
What are the key properties of 1-[(7-fluoro-3,4-dihydro-2H-chromen-3-yl)oxy]-2-methylpropan-2-ol;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
1-[(7-fluoro-3,4-dihydro-2H-chromen-3-yl)oxy]-2-methylpropan-2-ol;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 442.41 g/mol, XLogP of 3.48, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-fluoro-3,4-dihydro-2H-chromen-3-yl)oxy]-2-methylpropan-2-ol;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 167482896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).