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

C27H30N6O4S — CID 146176484

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

4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide (PubChem CID 146176484) has the molecular formula C27H30N6O4S and a molecular weight of 534.64 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]benzenesulfonamide.

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]benzenesulfonamide
• PubChem CID: 146176484
• Molecular Formula: C27H30N6O4S
• Molecular Weight: 534.64 g/mol
• Exact Mass: 534.20
• IUPAC Name: 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide
• SMILES: Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2c1COC2
• InChI: InChI=1S/C27H30N6O4S/c1-17-11-20(13-28)12-18(2)25(17)37-26-23-15-36-16-24(23)31-27(32-26)30-21-7-9-33(10-8-21)14-19-3-5-22(6-4-19)38(29,34)35/h3-6,11-12,21H,7-10,14-16H2,1-2H3,(H2,29,34,35)(H,30,31,32)
• InChIKey: XJDUYMPJBDDRJZ-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 143.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.64
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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]benzenesulfonamide?

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]benzenesulfonamide (CID 146176484) is 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide.

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]benzenesulfonamide?

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]benzenesulfonamide is Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=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]benzenesulfonamide?

The InChIKey is XJDUYMPJBDDRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O4S/c1-17-11-20(13-28)12-18(2)25(17)37-26-23-15-36-16-24(23)31-27(32-26)30-21-7-9-33(10-8-21)14-19-3-5-22(6-4-19)38(29,34)35/h3-6,11-12,21H,7-10,14-16H2,1-2H3,(H2,29,34,35)(H,30,31,32).

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]benzenesulfonamide?

4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide has a molecular weight of 534.64 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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]benzenesulfonamide is sourced from PubChem (CID 146176484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).