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

C20H22F3N5O2 — CID 156837890

IUPAC4-(3,4-dihydro-2H-chromen-3-yl)morpholine;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2[nH]c(C(F)(F)F)cc12.c1ccc2c(c1)CC(N1CCOCC1)CO2
InChIInChI=1S/C13H17NO2.C7H5F3N4/c1-2-4-13-11(3-1)9-12(10-16-13)14-5-7-15-8-6-14;8-7(9,10)4-1-3-5(11)12-2-13-6(3)14-4/h1-4,12H,5-10H2;1-2H,(H3,11,12,13,14)
InChIKeyWLLBUHAZVNJIMU-UHFFFAOYSA-N
MW421.42 g/mol
LogP2.88
Rot. Bonds1

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

4-(3,4-dihydro-2H-chromen-3-yl)morpholine;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 156837890) has the molecular formula C20H22F3N5O2 and a molecular weight of 421.42 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-chromen-3-yl)morpholine;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-chromen-3-yl)morpholine;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID156837890
Molecular FormulaC20H22F3N5O2
Molecular Weight421.42 g/mol
Exact Mass421.17
IUPAC Name4-(3,4-dihydro-2H-chromen-3-yl)morpholine;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2[nH]c(C(F)(F)F)cc12.c1ccc2c(c1)CC(N1CCOCC1)CO2
InChIInChI=1S/C13H17NO2.C7H5F3N4/c1-2-4-13-11(3-1)9-12(10-16-13)14-5-7-15-8-6-14;8-7(9,10)4-1-3-5(11)12-2-13-6(3)14-4/h1-4,12H,5-10H2;1-2H,(H3,11,12,13,14)
InChIKeyWLLBUHAZVNJIMU-UHFFFAOYSA-N
XLogP2.88
TPSA89.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-chromen-3-yl)morpholine;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 4-(3,4-dihydro-2H-chromen-3-yl)morpholine;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 156837890) is 4-(3,4-dihydro-2H-chromen-3-yl)morpholine;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 4-(3,4-dihydro-2H-chromen-3-yl)morpholine;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 4-(3,4-dihydro-2H-chromen-3-yl)morpholine;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is Nc1ncnc2[nH]c(C(F)(F)F)cc12.c1ccc2c(c1)CC(N1CCOCC1)CO2.
What is the InChIKey of 4-(3,4-dihydro-2H-chromen-3-yl)morpholine;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is WLLBUHAZVNJIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2.C7H5F3N4/c1-2-4-13-11(3-1)9-12(10-16-13)14-5-7-15-8-6-14;8-7(9,10)4-1-3-5(11)12-2-13-6(3)14-4/h1-4,12H,5-10H2;1-2H,(H3,11,12,13,14).
What are the key properties of 4-(3,4-dihydro-2H-chromen-3-yl)morpholine;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
4-(3,4-dihydro-2H-chromen-3-yl)morpholine;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 421.42 g/mol, XLogP of 2.88, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-chromen-3-yl)morpholine;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 156837890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).