3-(3,4-dihydro-2H-chromen-3-yloxy)-2,2-dimethylpropanenitrile;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C21H22F3N5O2 — CID 167482877

IUPAC3-(3,4-dihydro-2H-chromen-3-yloxy)-2,2-dimethylpropanenitrile;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC(C)(C#N)COC1COc2ccccc2C1.Nc1ncnc2[nH]c(C(F)(F)F)cc12
InChIInChI=1S/C14H17NO2.C7H5F3N4/c1-14(2,9-15)10-17-12-7-11-5-3-4-6-13(11)16-8-12;8-7(9,10)4-1-3-5(11)12-2-13-6(3)14-4/h3-6,12H,7-8,10H2,1-2H3;1-2H,(H3,11,12,13,14)
InChIKeyOIJPTBOIKDTKBK-UHFFFAOYSA-N
MW433.43 g/mol
LogP4.12
Rot. Bonds3

About 3-(3,4-dihydro-2H-chromen-3-yloxy)-2,2-dimethylpropanenitrile;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

3-(3,4-dihydro-2H-chromen-3-yloxy)-2,2-dimethylpropanenitrile;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 167482877) has the molecular formula C21H22F3N5O2 and a molecular weight of 433.43 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-chromen-3-yloxy)-2,2-dimethylpropanenitrile;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-chromen-3-yloxy)-2,2-dimethylpropanenitrile;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID167482877
Molecular FormulaC21H22F3N5O2
Molecular Weight433.43 g/mol
Exact Mass433.17
IUPAC Name3-(3,4-dihydro-2H-chromen-3-yloxy)-2,2-dimethylpropanenitrile;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC(C)(C#N)COC1COc2ccccc2C1.Nc1ncnc2[nH]c(C(F)(F)F)cc12
InChIInChI=1S/C14H17NO2.C7H5F3N4/c1-14(2,9-15)10-17-12-7-11-5-3-4-6-13(11)16-8-12;8-7(9,10)4-1-3-5(11)12-2-13-6(3)14-4/h3-6,12H,7-8,10H2,1-2H3;1-2H,(H3,11,12,13,14)
InChIKeyOIJPTBOIKDTKBK-UHFFFAOYSA-N
XLogP4.12
TPSA109.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-chromen-3-yloxy)-2,2-dimethylpropanenitrile;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 3-(3,4-dihydro-2H-chromen-3-yloxy)-2,2-dimethylpropanenitrile;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 167482877) is 3-(3,4-dihydro-2H-chromen-3-yloxy)-2,2-dimethylpropanenitrile;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(3,4-dihydro-2H-chromen-3-yloxy)-2,2-dimethylpropanenitrile;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 3-(3,4-dihydro-2H-chromen-3-yloxy)-2,2-dimethylpropanenitrile;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CC(C)(C#N)COC1COc2ccccc2C1.Nc1ncnc2[nH]c(C(F)(F)F)cc12.
What is the InChIKey of 3-(3,4-dihydro-2H-chromen-3-yloxy)-2,2-dimethylpropanenitrile;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is OIJPTBOIKDTKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2.C7H5F3N4/c1-14(2,9-15)10-17-12-7-11-5-3-4-6-13(11)16-8-12;8-7(9,10)4-1-3-5(11)12-2-13-6(3)14-4/h3-6,12H,7-8,10H2,1-2H3;1-2H,(H3,11,12,13,14).
What are the key properties of 3-(3,4-dihydro-2H-chromen-3-yloxy)-2,2-dimethylpropanenitrile;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
3-(3,4-dihydro-2H-chromen-3-yloxy)-2,2-dimethylpropanenitrile;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 433.43 g/mol, XLogP of 4.12, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-chromen-3-yloxy)-2,2-dimethylpropanenitrile;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 167482877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).