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

C26H30N6O4 — CID 162670634

IUPAC3,5-dimethyl-4-[2-[[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]amino]furo[3,2-d]pyrimidin-4-yl]oxybenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(CC(=O)N3CCOCC3)CC2)nc2ccoc12
InChIInChI=1S/C26H30N6O4/c1-17-13-19(15-27)14-18(2)23(17)36-25-24-21(5-10-35-24)29-26(30-25)28-20-3-6-31(7-4-20)16-22(33)32-8-11-34-12-9-32/h5,10,13-14,20H,3-4,6-9,11-12,16H2,1-2H3,(H,28,29,30)
InChIKeyQLSDOCLJJZFUSK-UHFFFAOYSA-N
MW490.56 g/mol
LogP3.24
Rot. Bonds6

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

3,5-dimethyl-4-[2-[[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]amino]furo[3,2-d]pyrimidin-4-yl]oxybenzonitrile (PubChem CID 162670634) has the molecular formula C26H30N6O4 and a molecular weight of 490.56 g/mol. Its IUPAC name is 3,5-dimethyl-4-[2-[[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]amino]furo[3,2-d]pyrimidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name3,5-dimethyl-4-[2-[[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]amino]furo[3,2-d]pyrimidin-4-yl]oxybenzonitrile
PubChem CID162670634
Molecular FormulaC26H30N6O4
Molecular Weight490.56 g/mol
Exact Mass490.23
IUPAC Name3,5-dimethyl-4-[2-[[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]amino]furo[3,2-d]pyrimidin-4-yl]oxybenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(CC(=O)N3CCOCC3)CC2)nc2ccoc12
InChIInChI=1S/C26H30N6O4/c1-17-13-19(15-27)14-18(2)23(17)36-25-24-21(5-10-35-24)29-26(30-25)28-20-3-6-31(7-4-20)16-22(33)32-8-11-34-12-9-32/h5,10,13-14,20H,3-4,6-9,11-12,16H2,1-2H3,(H,28,29,30)
InChIKeyQLSDOCLJJZFUSK-UHFFFAOYSA-N
XLogP3.24
TPSA116.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 53.24
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-yl-2-oxoethyl)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-yl-2-oxoethyl)piperidin-4-yl]amino]furo[3,2-d]pyrimidin-4-yl]oxybenzonitrile (CID 162670634) is 3,5-dimethyl-4-[2-[[1-(2-morpholin-4-yl-2-oxoethyl)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-yl-2-oxoethyl)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-yl-2-oxoethyl)piperidin-4-yl]amino]furo[3,2-d]pyrimidin-4-yl]oxybenzonitrile is Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(CC(=O)N3CCOCC3)CC2)nc2ccoc12.
What is the InChIKey of 3,5-dimethyl-4-[2-[[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]amino]furo[3,2-d]pyrimidin-4-yl]oxybenzonitrile?
The InChIKey is QLSDOCLJJZFUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O4/c1-17-13-19(15-27)14-18(2)23(17)36-25-24-21(5-10-35-24)29-26(30-25)28-20-3-6-31(7-4-20)16-22(33)32-8-11-34-12-9-32/h5,10,13-14,20H,3-4,6-9,11-12,16H2,1-2H3,(H,28,29,30).
What are the key properties of 3,5-dimethyl-4-[2-[[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]amino]furo[3,2-d]pyrimidin-4-yl]oxybenzonitrile?
3,5-dimethyl-4-[2-[[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]amino]furo[3,2-d]pyrimidin-4-yl]oxybenzonitrile has a molecular weight of 490.56 g/mol, XLogP of 3.24, 6 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-yl-2-oxoethyl)piperidin-4-yl]amino]furo[3,2-d]pyrimidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 162670634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).