3,5-dimethyl-4-[[2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]oxy]benzonitrile

C26H28N6O2 — CID 146176568

IUPAC3,5-dimethyl-4-[[2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]oxy]benzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccncc3)CC2)nc2c1COC2
InChIInChI=1S/C26H28N6O2/c1-17-11-20(13-27)12-18(2)24(17)34-25-22-15-33-16-23(22)30-26(31-25)29-21-5-9-32(10-6-21)14-19-3-7-28-8-4-19/h3-4,7-8,11-12,21H,5-6,9-10,14-16H2,1-2H3,(H,29,30,31)
InChIKeyLNKZHPYDPHHQJV-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.26
Rot. Bonds6

About 3,5-dimethyl-4-[[2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]oxy]benzonitrile

3,5-dimethyl-4-[[2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]oxy]benzonitrile (PubChem CID 146176568) has the molecular formula C26H28N6O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 3,5-dimethyl-4-[[2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]oxy]benzonitrile.

Molecular Properties

Compound Name3,5-dimethyl-4-[[2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]oxy]benzonitrile
PubChem CID146176568
Molecular FormulaC26H28N6O2
Molecular Weight456.55 g/mol
Exact Mass456.23
IUPAC Name3,5-dimethyl-4-[[2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]oxy]benzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccncc3)CC2)nc2c1COC2
InChIInChI=1S/C26H28N6O2/c1-17-11-20(13-27)12-18(2)24(17)34-25-22-15-33-16-23(22)30-26(31-25)29-21-5-9-32(10-6-21)14-19-3-7-28-8-4-19/h3-4,7-8,11-12,21H,5-6,9-10,14-16H2,1-2H3,(H,29,30,31)
InChIKeyLNKZHPYDPHHQJV-UHFFFAOYSA-N
XLogP4.26
TPSA96.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3,5-dimethyl-4-[[2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]oxy]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[[2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]oxy]benzonitrile?
The IUPAC name of 3,5-dimethyl-4-[[2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]oxy]benzonitrile (CID 146176568) is 3,5-dimethyl-4-[[2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]oxy]benzonitrile.
What is the SMILES notation for 3,5-dimethyl-4-[[2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]oxy]benzonitrile?
The canonical SMILES for 3,5-dimethyl-4-[[2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]oxy]benzonitrile is Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccncc3)CC2)nc2c1COC2.
What is the InChIKey of 3,5-dimethyl-4-[[2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]oxy]benzonitrile?
The InChIKey is LNKZHPYDPHHQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2/c1-17-11-20(13-27)12-18(2)24(17)34-25-22-15-33-16-23(22)30-26(31-25)29-21-5-9-32(10-6-21)14-19-3-7-28-8-4-19/h3-4,7-8,11-12,21H,5-6,9-10,14-16H2,1-2H3,(H,29,30,31).
What are the key properties of 3,5-dimethyl-4-[[2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]oxy]benzonitrile?
3,5-dimethyl-4-[[2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]oxy]benzonitrile has a molecular weight of 456.55 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[[2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]oxy]benzonitrile is sourced from PubChem (CID 146176568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).