4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(furan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide

C30H30N6O3 — CID 147436040

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

4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(furan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide (PubChem CID 147436040) has the molecular formula C30H30N6O3 and a molecular weight of 522.61 g/mol. Its IUPAC name is 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(furan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(furan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
• PubChem CID: 147436040
• Molecular Formula: C30H30N6O3
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.24
• IUPAC Name: 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(furan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
• SMILES: Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)ncc1-c1ccco1
• InChI: InChI=1S/C30H30N6O3/c1-19-14-22(16-31)15-20(2)27(19)39-29-25(26-4-3-13-38-26)17-33-30(35-29)34-24-9-11-36(12-10-24)18-21-5-7-23(8-6-21)28(32)37/h3-8,13-15,17,24H,9-12,18H2,1-2H3,(H2,32,37)(H,33,34,35)
• InChIKey: DVHFZCFFFHGWTO-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 130.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	5.19
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-(furan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide?

The IUPAC name of 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(furan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide (CID 147436040) is 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(furan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide.

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

The canonical SMILES for 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(furan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide is Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)ncc1-c1ccco1.

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

The InChIKey is DVHFZCFFFHGWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O3/c1-19-14-22(16-31)15-20(2)27(19)39-29-25(26-4-3-13-38-26)17-33-30(35-29)34-24-9-11-36(12-10-24)18-21-5-7-23(8-6-21)28(32)37/h3-8,13-15,17,24H,9-12,18H2,1-2H3,(H2,32,37)(H,33,34,35).

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

4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(furan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide has a molecular weight of 522.61 g/mol, XLogP of 5.19, 8 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-(furan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide is sourced from PubChem (CID 147436040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).