4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-[4-(methanesulfonamido)phenyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide

C26H29N7O4S — CID 170855613

About 4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-[4-(methanesulfonamido)phenyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide

4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-[4-(methanesulfonamido)phenyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide (PubChem CID 170855613) has the molecular formula C26H29N7O4S and a molecular weight of 535.63 g/mol. Its IUPAC name is 4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-[4-(methanesulfonamido)phenyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-[4-(methanesulfonamido)phenyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide
• PubChem CID: 170855613
• Molecular Formula: C26H29N7O4S
• Molecular Weight: 535.63 g/mol
• Exact Mass: 535.20
• IUPAC Name: 4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-[4-(methanesulfonamido)phenyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide
• SMILES: Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3ccc(NS(C)(=O)=O)cc3)CC2)ncc1C(N)=O
• InChI: InChI=1S/C26H29N7O4S/c1-16-12-18(14-27)13-17(2)23(16)37-25-22(24(28)34)15-29-26(31-25)30-19-8-10-33(11-9-19)21-6-4-20(5-7-21)32-38(3,35)36/h4-7,12-13,15,19,32H,8-11H2,1-3H3,(H2,28,34)(H,29,30,31)
• InChIKey: VXQZSRNBYWNPNH-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 163.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.63
LogP ≤ 5	3.31
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'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-[4-(methanesulfonamido)phenyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide?

The IUPAC name of 4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-[4-(methanesulfonamido)phenyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide (CID 170855613) is 4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-[4-(methanesulfonamido)phenyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide.

What is the SMILES notation for 4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-[4-(methanesulfonamido)phenyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide?

The canonical SMILES for 4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-[4-(methanesulfonamido)phenyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide is Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3ccc(NS(C)(=O)=O)cc3)CC2)ncc1C(N)=O.

What is the InChIKey of 4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-[4-(methanesulfonamido)phenyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide?

The InChIKey is VXQZSRNBYWNPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O4S/c1-16-12-18(14-27)13-17(2)23(16)37-25-22(24(28)34)15-29-26(31-25)30-19-8-10-33(11-9-19)21-6-4-20(5-7-21)32-38(3,35)36/h4-7,12-13,15,19,32H,8-11H2,1-3H3,(H2,28,34)(H,29,30,31).

What are the key properties of 4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-[4-(methanesulfonamido)phenyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide?

4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-[4-(methanesulfonamido)phenyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide has a molecular weight of 535.63 g/mol, XLogP of 3.31, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-[4-(methanesulfonamido)phenyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 170855613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).