4-[2-[2-methoxy-4-(piperidine-1-carbonyl)anilino]pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile

C29H30N8O3 — CID 146304910

About 4-[2-[2-methoxy-4-(piperidine-1-carbonyl)anilino]pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile

4-[2-[2-methoxy-4-(piperidine-1-carbonyl)anilino]pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile (PubChem CID 146304910) has the molecular formula C29H30N8O3 and a molecular weight of 538.61 g/mol. Its IUPAC name is 4-[2-[2-methoxy-4-(piperidine-1-carbonyl)anilino]pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[2-methoxy-4-(piperidine-1-carbonyl)anilino]pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile
• PubChem CID: 146304910
• Molecular Formula: C29H30N8O3
• Molecular Weight: 538.61 g/mol
• Exact Mass: 538.24
• IUPAC Name: 4-[2-[2-methoxy-4-(piperidine-1-carbonyl)anilino]pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile
• SMILES: COc1cc(C(=O)N2CCCCC2)ccc1Nc1ncc(-c2ccc(C#N)c(OC(C)Cn3cncn3)c2)cn1
• InChI: InChI=1S/C29H30N8O3/c1-20(17-37-19-31-18-34-37)40-26-12-21(6-7-23(26)14-30)24-15-32-29(33-16-24)35-25-9-8-22(13-27(25)39-2)28(38)36-10-4-3-5-11-36/h6-9,12-13,15-16,18-20H,3-5,10-11,17H2,1-2H3,(H,32,33,35)
• InChIKey: VFWAMFYFDHCDPF-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 131.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.61
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-methoxy-4-(piperidine-1-carbonyl)anilino]pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile?

The IUPAC name of 4-[2-[2-methoxy-4-(piperidine-1-carbonyl)anilino]pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile (CID 146304910) is 4-[2-[2-methoxy-4-(piperidine-1-carbonyl)anilino]pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile.

What is the SMILES notation for 4-[2-[2-methoxy-4-(piperidine-1-carbonyl)anilino]pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile?

The canonical SMILES for 4-[2-[2-methoxy-4-(piperidine-1-carbonyl)anilino]pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile is COc1cc(C(=O)N2CCCCC2)ccc1Nc1ncc(-c2ccc(C#N)c(OC(C)Cn3cncn3)c2)cn1.

What is the InChIKey of 4-[2-[2-methoxy-4-(piperidine-1-carbonyl)anilino]pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile?

The InChIKey is VFWAMFYFDHCDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N8O3/c1-20(17-37-19-31-18-34-37)40-26-12-21(6-7-23(26)14-30)24-15-32-29(33-16-24)35-25-9-8-22(13-27(25)39-2)28(38)36-10-4-3-5-11-36/h6-9,12-13,15-16,18-20H,3-5,10-11,17H2,1-2H3,(H,32,33,35).

What are the key properties of 4-[2-[2-methoxy-4-(piperidine-1-carbonyl)anilino]pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile?

4-[2-[2-methoxy-4-(piperidine-1-carbonyl)anilino]pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile has a molecular weight of 538.61 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-methoxy-4-(piperidine-1-carbonyl)anilino]pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile is sourced from PubChem (CID 146304910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).