4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-[4-[3-(sulfamoylamino)piperidin-1-yl]anilino]-5,7-dihydrofuro[3,4-d]pyrimidine

C28H31N7O4S — CID 166627055

About 4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-[4-[3-(sulfamoylamino)piperidin-1-yl]anilino]-5,7-dihydrofuro[3,4-d]pyrimidine

4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-[4-[3-(sulfamoylamino)piperidin-1-yl]anilino]-5,7-dihydrofuro[3,4-d]pyrimidine (PubChem CID 166627055) has the molecular formula C28H31N7O4S and a molecular weight of 561.67 g/mol. Its IUPAC name is 4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-[4-[3-(sulfamoylamino)piperidin-1-yl]anilino]-5,7-dihydrofuro[3,4-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-[4-[3-(sulfamoylamino)piperidin-1-yl]anilino]-5,7-dihydrofuro[3,4-d]pyrimidine
• PubChem CID: 166627055
• Molecular Formula: C28H31N7O4S
• Molecular Weight: 561.67 g/mol
• Exact Mass: 561.22
• IUPAC Name: 4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-[4-[3-(sulfamoylamino)piperidin-1-yl]anilino]-5,7-dihydrofuro[3,4-d]pyrimidine
• SMILES: Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(N3CCCC(NS(N)(=O)=O)C3)cc2)nc2c1COC2
• InChI: InChI=1S/C28H31N7O4S/c1-18-13-20(5-3-11-29)14-19(2)26(18)39-27-24-16-38-17-25(24)32-28(33-27)31-21-7-9-23(10-8-21)35-12-4-6-22(15-35)34-40(30,36)37/h3,5,7-10,13-14,22,34H,4,6,12,15-17H2,1-2H3,(H2,30,36,37)(H,31,32,33)/b5-3+
• InChIKey: GHOXHELCXNTDLD-HWKANZROSA-N
• XLogP: 3.96
• TPSA: 155.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.67
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-[4-[3-(sulfamoylamino)piperidin-1-yl]anilino]-5,7-dihydrofuro[3,4-d]pyrimidine?

The IUPAC name of 4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-[4-[3-(sulfamoylamino)piperidin-1-yl]anilino]-5,7-dihydrofuro[3,4-d]pyrimidine (CID 166627055) is 4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-[4-[3-(sulfamoylamino)piperidin-1-yl]anilino]-5,7-dihydrofuro[3,4-d]pyrimidine.

What is the SMILES notation for 4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-[4-[3-(sulfamoylamino)piperidin-1-yl]anilino]-5,7-dihydrofuro[3,4-d]pyrimidine?

The canonical SMILES for 4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-[4-[3-(sulfamoylamino)piperidin-1-yl]anilino]-5,7-dihydrofuro[3,4-d]pyrimidine is Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(N3CCCC(NS(N)(=O)=O)C3)cc2)nc2c1COC2.

What is the InChIKey of 4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-[4-[3-(sulfamoylamino)piperidin-1-yl]anilino]-5,7-dihydrofuro[3,4-d]pyrimidine?

The InChIKey is GHOXHELCXNTDLD-HWKANZROSA-N. The full InChI is InChI=1S/C28H31N7O4S/c1-18-13-20(5-3-11-29)14-19(2)26(18)39-27-24-16-38-17-25(24)32-28(33-27)31-21-7-9-23(10-8-21)35-12-4-6-22(15-35)34-40(30,36)37/h3,5,7-10,13-14,22,34H,4,6,12,15-17H2,1-2H3,(H2,30,36,37)(H,31,32,33)/b5-3+.

What are the key properties of 4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-[4-[3-(sulfamoylamino)piperidin-1-yl]anilino]-5,7-dihydrofuro[3,4-d]pyrimidine?

4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-[4-[3-(sulfamoylamino)piperidin-1-yl]anilino]-5,7-dihydrofuro[3,4-d]pyrimidine has a molecular weight of 561.67 g/mol, XLogP of 3.96, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-[4-[3-(sulfamoylamino)piperidin-1-yl]anilino]-5,7-dihydrofuro[3,4-d]pyrimidine is sourced from PubChem (CID 166627055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).