4-[2-[2-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile

C29H32N10O3 — CID 146305438

About 4-[2-[2-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile

4-[2-[2-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile (PubChem CID 146305438) has the molecular formula C29H32N10O3 and a molecular weight of 568.64 g/mol. Its IUPAC name is 4-[2-[2-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[2-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile
• PubChem CID: 146305438
• Molecular Formula: C29H32N10O3
• Molecular Weight: 568.64 g/mol
• Exact Mass: 568.27
• IUPAC Name: 4-[2-[2-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile
• SMILES: COc1cc(N2CCN(C3COC3)CC2)ccc1Nc1ncc(-c2ccc(C#N)c(OC(C)Cn3cnnn3)c2)cn1
• InChI: InChI=1S/C29H32N10O3/c1-20(16-39-19-33-35-36-39)42-27-11-21(3-4-22(27)13-30)23-14-31-29(32-15-23)34-26-6-5-24(12-28(26)40-2)37-7-9-38(10-8-37)25-17-41-18-25/h3-6,11-12,14-15,19-20,25H,7-10,16-18H2,1-2H3,(H,31,32,34)
• InChIKey: OHWSYDIZWBKAKW-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 139.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.64
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile?

The IUPAC name of 4-[2-[2-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile (CID 146305438) is 4-[2-[2-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile.

What is the SMILES notation for 4-[2-[2-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile?

The canonical SMILES for 4-[2-[2-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile is COc1cc(N2CCN(C3COC3)CC2)ccc1Nc1ncc(-c2ccc(C#N)c(OC(C)Cn3cnnn3)c2)cn1.

What is the InChIKey of 4-[2-[2-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile?

The InChIKey is OHWSYDIZWBKAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N10O3/c1-20(16-39-19-33-35-36-39)42-27-11-21(3-4-22(27)13-30)23-14-31-29(32-15-23)34-26-6-5-24(12-28(26)40-2)37-7-9-38(10-8-37)25-17-41-18-25/h3-6,11-12,14-15,19-20,25H,7-10,16-18H2,1-2H3,(H,31,32,34).

What are the key properties of 4-[2-[2-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile?

4-[2-[2-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile has a molecular weight of 568.64 g/mol, XLogP of 2.74, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile is sourced from PubChem (CID 146305438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).