4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide

C28H30N6O3 — CID 146176418

About 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide

4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide (PubChem CID 146176418) has the molecular formula C28H30N6O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
• PubChem CID: 146176418
• Molecular Formula: C28H30N6O3
• Molecular Weight: 498.59 g/mol
• Exact Mass: 498.24
• IUPAC Name: 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
• SMILES: Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)nc2c1COC2
• InChI: InChI=1S/C28H30N6O3/c1-17-11-20(13-29)12-18(2)25(17)37-27-23-15-36-16-24(23)32-28(33-27)31-22-7-9-34(10-8-22)14-19-3-5-21(6-4-19)26(30)35/h3-6,11-12,22H,7-10,14-16H2,1-2H3,(H2,30,35)(H,31,32,33)
• InChIKey: WIZBIQCUWVRTIO-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 126.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.59
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide?

The IUPAC name of 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide (CID 146176418) is 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide.

What is the SMILES notation for 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide?

The canonical SMILES for 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide is Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)nc2c1COC2.

What is the InChIKey of 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide?

The InChIKey is WIZBIQCUWVRTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3/c1-17-11-20(13-29)12-18(2)25(17)37-27-23-15-36-16-24(23)32-28(33-27)31-22-7-9-34(10-8-22)14-19-3-5-21(6-4-19)26(30)35/h3-6,11-12,22H,7-10,14-16H2,1-2H3,(H2,30,35)(H,31,32,33).

What are the key properties of 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide?

4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide has a molecular weight of 498.59 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide is sourced from PubChem (CID 146176418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).