2-[4-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)pyrazol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone

C21H22N6O3 — CID 133330317

IUPAC2-[4-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)pyrazol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone
SMILESCC1CN(C(=O)Cn2cc(Nc3ncnc4c3oc3ccccc34)cn2)CC(C)O1
InChIInChI=1S/C21H22N6O3/c1-13-8-26(9-14(2)29-13)18(28)11-27-10-15(7-24-27)25-21-20-19(22-12-23-21)16-5-3-4-6-17(16)30-20/h3-7,10,12-14H,8-9,11H2,1-2H3,(H,22,23,25)
InChIKeyXDQDCCBGBIOYHL-UHFFFAOYSA-N
MW406.45 g/mol
LogP2.95
Rot. Bonds4

About 2-[4-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)pyrazol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone

2-[4-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)pyrazol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone (PubChem CID 133330317) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is 2-[4-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)pyrazol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone.

Molecular Properties

Compound Name2-[4-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)pyrazol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone
PubChem CID133330317
Molecular FormulaC21H22N6O3
Molecular Weight406.45 g/mol
Exact Mass406.18
IUPAC Name2-[4-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)pyrazol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone
SMILESCC1CN(C(=O)Cn2cc(Nc3ncnc4c3oc3ccccc34)cn2)CC(C)O1
InChIInChI=1S/C21H22N6O3/c1-13-8-26(9-14(2)29-13)18(28)11-27-10-15(7-24-27)25-21-20-19(22-12-23-21)16-5-3-4-6-17(16)30-20/h3-7,10,12-14H,8-9,11H2,1-2H3,(H,22,23,25)
InChIKeyXDQDCCBGBIOYHL-UHFFFAOYSA-N
XLogP2.95
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)pyrazol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone?
The IUPAC name of 2-[4-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)pyrazol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone (CID 133330317) is 2-[4-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)pyrazol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone.
What is the SMILES notation for 2-[4-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)pyrazol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone?
The canonical SMILES for 2-[4-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)pyrazol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone is CC1CN(C(=O)Cn2cc(Nc3ncnc4c3oc3ccccc34)cn2)CC(C)O1.
What is the InChIKey of 2-[4-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)pyrazol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone?
The InChIKey is XDQDCCBGBIOYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3/c1-13-8-26(9-14(2)29-13)18(28)11-27-10-15(7-24-27)25-21-20-19(22-12-23-21)16-5-3-4-6-17(16)30-20/h3-7,10,12-14H,8-9,11H2,1-2H3,(H,22,23,25).
What are the key properties of 2-[4-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)pyrazol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone?
2-[4-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)pyrazol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone has a molecular weight of 406.45 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)pyrazol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone is sourced from PubChem (CID 133330317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).