3,5-dimethyl-4-[2-[[1-(2-morpholin-4-ylethyl)piperidin-4-yl]amino]furo[3,2-d]pyrimidin-4-yl]oxybenzonitrile

C26H32N6O3 — CID 162643044

IUPAC3,5-dimethyl-4-[2-[[1-(2-morpholin-4-ylethyl)piperidin-4-yl]amino]furo[3,2-d]pyrimidin-4-yl]oxybenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(CCN3CCOCC3)CC2)nc2ccoc12
InChIInChI=1S/C26H32N6O3/c1-18-15-20(17-27)16-19(2)23(18)35-25-24-22(5-12-34-24)29-26(30-25)28-21-3-6-31(7-4-21)8-9-32-10-13-33-14-11-32/h5,12,15-16,21H,3-4,6-11,13-14H2,1-2H3,(H,28,29,30)
InChIKeyDSWFMFKVLIHESG-UHFFFAOYSA-N
MW476.58 g/mol
LogP3.71
Rot. Bonds7

About 3,5-dimethyl-4-[2-[[1-(2-morpholin-4-ylethyl)piperidin-4-yl]amino]furo[3,2-d]pyrimidin-4-yl]oxybenzonitrile

3,5-dimethyl-4-[2-[[1-(2-morpholin-4-ylethyl)piperidin-4-yl]amino]furo[3,2-d]pyrimidin-4-yl]oxybenzonitrile (PubChem CID 162643044) has the molecular formula C26H32N6O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is 3,5-dimethyl-4-[2-[[1-(2-morpholin-4-ylethyl)piperidin-4-yl]amino]furo[3,2-d]pyrimidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name3,5-dimethyl-4-[2-[[1-(2-morpholin-4-ylethyl)piperidin-4-yl]amino]furo[3,2-d]pyrimidin-4-yl]oxybenzonitrile
PubChem CID162643044
Molecular FormulaC26H32N6O3
Molecular Weight476.58 g/mol
Exact Mass476.25
IUPAC Name3,5-dimethyl-4-[2-[[1-(2-morpholin-4-ylethyl)piperidin-4-yl]amino]furo[3,2-d]pyrimidin-4-yl]oxybenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(CCN3CCOCC3)CC2)nc2ccoc12
InChIInChI=1S/C26H32N6O3/c1-18-15-20(17-27)16-19(2)23(18)35-25-24-22(5-12-34-24)29-26(30-25)28-21-3-6-31(7-4-21)8-9-32-10-13-33-14-11-32/h5,12,15-16,21H,3-4,6-11,13-14H2,1-2H3,(H,28,29,30)
InChIKeyDSWFMFKVLIHESG-UHFFFAOYSA-N
XLogP3.71
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[2-[[1-(2-morpholin-4-ylethyl)piperidin-4-yl]amino]furo[3,2-d]pyrimidin-4-yl]oxybenzonitrile?
The IUPAC name of 3,5-dimethyl-4-[2-[[1-(2-morpholin-4-ylethyl)piperidin-4-yl]amino]furo[3,2-d]pyrimidin-4-yl]oxybenzonitrile (CID 162643044) is 3,5-dimethyl-4-[2-[[1-(2-morpholin-4-ylethyl)piperidin-4-yl]amino]furo[3,2-d]pyrimidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 3,5-dimethyl-4-[2-[[1-(2-morpholin-4-ylethyl)piperidin-4-yl]amino]furo[3,2-d]pyrimidin-4-yl]oxybenzonitrile?
The canonical SMILES for 3,5-dimethyl-4-[2-[[1-(2-morpholin-4-ylethyl)piperidin-4-yl]amino]furo[3,2-d]pyrimidin-4-yl]oxybenzonitrile is Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(CCN3CCOCC3)CC2)nc2ccoc12.
What is the InChIKey of 3,5-dimethyl-4-[2-[[1-(2-morpholin-4-ylethyl)piperidin-4-yl]amino]furo[3,2-d]pyrimidin-4-yl]oxybenzonitrile?
The InChIKey is DSWFMFKVLIHESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O3/c1-18-15-20(17-27)16-19(2)23(18)35-25-24-22(5-12-34-24)29-26(30-25)28-21-3-6-31(7-4-21)8-9-32-10-13-33-14-11-32/h5,12,15-16,21H,3-4,6-11,13-14H2,1-2H3,(H,28,29,30).
What are the key properties of 3,5-dimethyl-4-[2-[[1-(2-morpholin-4-ylethyl)piperidin-4-yl]amino]furo[3,2-d]pyrimidin-4-yl]oxybenzonitrile?
3,5-dimethyl-4-[2-[[1-(2-morpholin-4-ylethyl)piperidin-4-yl]amino]furo[3,2-d]pyrimidin-4-yl]oxybenzonitrile has a molecular weight of 476.58 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[2-[[1-(2-morpholin-4-ylethyl)piperidin-4-yl]amino]furo[3,2-d]pyrimidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 162643044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).