K7F

C₃₁H₃₁N₇O₂ — CID 153078776

About K7F

K7F (PubChem CID 153078776) has the molecular formula C₃₁H₃₁N₇O₂ and a molecular weight of 533.64 g/mol. Its IUPAC name is 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-pyridin-4-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide.

Molecular Properties

• Compound Name: K7F
• PubChem CID: 153078776
• Molecular Formula: C₃₁H₃₁N₇O₂
• Molecular Weight: 533.64 g/mol
• Exact Mass: 533.25
• IUPAC Name: 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-pyridin-4-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
• SMILES: Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)ncc1-c1ccncc1
• InChI: InChI=1S/C31H31N7O2/c1-20-15-23(17-32)16-21(2)28(20)40-30-27(24-7-11-34-12-8-24)18-35-31(37-30)36-26-9-13-38(14-10-26)19-22-3-5-25(6-4-22)29(33)39/h3-8,11-12,15-16,18,26H,9-10,13-14,19H2,1-2H3,(H2,33,39)(H,35,36,37)
• InChIKey: VMVRZYRSNHFXGE-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 130.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.64
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of K7F?

The IUPAC name of K7F (CID 153078776) is 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-pyridin-4-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide.

What is the SMILES notation for K7F?

The canonical SMILES for K7F is Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)ncc1-c1ccncc1.

What is the InChIKey of K7F?

The InChIKey is VMVRZYRSNHFXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O2/c1-20-15-23(17-32)16-21(2)28(20)40-30-27(24-7-11-34-12-8-24)18-35-31(37-30)36-26-9-13-38(14-10-26)19-22-3-5-25(6-4-22)29(33)39/h3-8,11-12,15-16,18,26H,9-10,13-14,19H2,1-2H3,(H2,33,39)(H,35,36,37).

What are the key properties of K7F?

K7F has a molecular weight of 533.64 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for K7F is sourced from PubChem (CID 153078776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153078776 — identifiers, structure, computed properties (public domain)

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