3-(2-fluoro-2-methylpropoxy)-3,4,7,8-tetrahydro-2H-chromene;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C20H24F4N4O2 — CID 167482912

IUPAC3-(2-fluoro-2-methylpropoxy)-3,4,7,8-tetrahydro-2H-chromene;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC(C)(F)COC1COC2=C(C=CCC2)C1.Nc1ncnc2[nH]c(C(F)(F)F)cc12
InChIInChI=1S/C13H19FO2.C7H5F3N4/c1-13(2,14)9-16-11-7-10-5-3-4-6-12(10)15-8-11;8-7(9,10)4-1-3-5(11)12-2-13-6(3)14-4/h3,5,11H,4,6-9H2,1-2H3;1-2H,(H3,11,12,13,14)
InChIKeyTXHSOODVZUCPFL-UHFFFAOYSA-N
MW428.43 g/mol
LogP4.70
Rot. Bonds3

About 3-(2-fluoro-2-methylpropoxy)-3,4,7,8-tetrahydro-2H-chromene;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

3-(2-fluoro-2-methylpropoxy)-3,4,7,8-tetrahydro-2H-chromene;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 167482912) has the molecular formula C20H24F4N4O2 and a molecular weight of 428.43 g/mol. Its IUPAC name is 3-(2-fluoro-2-methylpropoxy)-3,4,7,8-tetrahydro-2H-chromene;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(2-fluoro-2-methylpropoxy)-3,4,7,8-tetrahydro-2H-chromene;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID167482912
Molecular FormulaC20H24F4N4O2
Molecular Weight428.43 g/mol
Exact Mass428.18
IUPAC Name3-(2-fluoro-2-methylpropoxy)-3,4,7,8-tetrahydro-2H-chromene;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC(C)(F)COC1COC2=C(C=CCC2)C1.Nc1ncnc2[nH]c(C(F)(F)F)cc12
InChIInChI=1S/C13H19FO2.C7H5F3N4/c1-13(2,14)9-16-11-7-10-5-3-4-6-12(10)15-8-11;8-7(9,10)4-1-3-5(11)12-2-13-6(3)14-4/h3,5,11H,4,6-9H2,1-2H3;1-2H,(H3,11,12,13,14)
InChIKeyTXHSOODVZUCPFL-UHFFFAOYSA-N
XLogP4.70
TPSA86.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-2-methylpropoxy)-3,4,7,8-tetrahydro-2H-chromene;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 3-(2-fluoro-2-methylpropoxy)-3,4,7,8-tetrahydro-2H-chromene;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 167482912) is 3-(2-fluoro-2-methylpropoxy)-3,4,7,8-tetrahydro-2H-chromene;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(2-fluoro-2-methylpropoxy)-3,4,7,8-tetrahydro-2H-chromene;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 3-(2-fluoro-2-methylpropoxy)-3,4,7,8-tetrahydro-2H-chromene;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CC(C)(F)COC1COC2=C(C=CCC2)C1.Nc1ncnc2[nH]c(C(F)(F)F)cc12.
What is the InChIKey of 3-(2-fluoro-2-methylpropoxy)-3,4,7,8-tetrahydro-2H-chromene;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is TXHSOODVZUCPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FO2.C7H5F3N4/c1-13(2,14)9-16-11-7-10-5-3-4-6-12(10)15-8-11;8-7(9,10)4-1-3-5(11)12-2-13-6(3)14-4/h3,5,11H,4,6-9H2,1-2H3;1-2H,(H3,11,12,13,14).
What are the key properties of 3-(2-fluoro-2-methylpropoxy)-3,4,7,8-tetrahydro-2H-chromene;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
3-(2-fluoro-2-methylpropoxy)-3,4,7,8-tetrahydro-2H-chromene;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 428.43 g/mol, XLogP of 4.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-2-methylpropoxy)-3,4,7,8-tetrahydro-2H-chromene;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 167482912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).