4-[[4-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-6-(2,4,6-trimethylphenoxy)pyrimidin-2-yl]amino]benzonitrile

C31H33N7O — CID 72724364

About 4-[[4-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-6-(2,4,6-trimethylphenoxy)pyrimidin-2-yl]amino]benzonitrile

4-[[4-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-6-(2,4,6-trimethylphenoxy)pyrimidin-2-yl]amino]benzonitrile (PubChem CID 72724364) has the molecular formula C31H33N7O and a molecular weight of 519.65 g/mol. Its IUPAC name is 4-[[4-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-6-(2,4,6-trimethylphenoxy)pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

• Compound Name: 4-[[4-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-6-(2,4,6-trimethylphenoxy)pyrimidin-2-yl]amino]benzonitrile
• PubChem CID: 72724364
• Molecular Formula: C31H33N7O
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.27
• IUPAC Name: 4-[[4-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-6-(2,4,6-trimethylphenoxy)pyrimidin-2-yl]amino]benzonitrile
• SMILES: Cc1cc(C)c(Oc2cc(NC3CCN(Cc4ccncc4)CC3)nc(Nc3ccc(C#N)cc3)n2)c(C)c1
• InChI: InChI=1S/C31H33N7O/c1-21-16-22(2)30(23(3)17-21)39-29-18-28(36-31(37-29)35-26-6-4-24(19-32)5-7-26)34-27-10-14-38(15-11-27)20-25-8-12-33-13-9-25/h4-9,12-13,16-18,27H,10-11,14-15,20H2,1-3H3,(H2,34,35,36,37)
• InChIKey: PVIQYTCZPZVYLU-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 98.99 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	519.65
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-6-(2,4,6-trimethylphenoxy)pyrimidin-2-yl]amino]benzonitrile?

The IUPAC name of 4-[[4-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-6-(2,4,6-trimethylphenoxy)pyrimidin-2-yl]amino]benzonitrile (CID 72724364) is 4-[[4-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-6-(2,4,6-trimethylphenoxy)pyrimidin-2-yl]amino]benzonitrile.

What is the SMILES notation for 4-[[4-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-6-(2,4,6-trimethylphenoxy)pyrimidin-2-yl]amino]benzonitrile?

The canonical SMILES for 4-[[4-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-6-(2,4,6-trimethylphenoxy)pyrimidin-2-yl]amino]benzonitrile is Cc1cc(C)c(Oc2cc(NC3CCN(Cc4ccncc4)CC3)nc(Nc3ccc(C#N)cc3)n2)c(C)c1.

What is the InChIKey of 4-[[4-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-6-(2,4,6-trimethylphenoxy)pyrimidin-2-yl]amino]benzonitrile?

The InChIKey is PVIQYTCZPZVYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O/c1-21-16-22(2)30(23(3)17-21)39-29-18-28(36-31(37-29)35-26-6-4-24(19-32)5-7-26)34-27-10-14-38(15-11-27)20-25-8-12-33-13-9-25/h4-9,12-13,16-18,27H,10-11,14-15,20H2,1-3H3,(H2,34,35,36,37).

What are the key properties of 4-[[4-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-6-(2,4,6-trimethylphenoxy)pyrimidin-2-yl]amino]benzonitrile?

4-[[4-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-6-(2,4,6-trimethylphenoxy)pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 519.65 g/mol, XLogP of 6.28, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-6-(2,4,6-trimethylphenoxy)pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 72724364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).