4-[2-[2-methoxy-4-[4-(oxan-4-yl)piperazin-1-yl]anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile

C31H36N10O3 — CID 146305339

About 4-[2-[2-methoxy-4-[4-(oxan-4-yl)piperazin-1-yl]anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile

4-[2-[2-methoxy-4-[4-(oxan-4-yl)piperazin-1-yl]anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile (PubChem CID 146305339) has the molecular formula C31H36N10O3 and a molecular weight of 596.70 g/mol. Its IUPAC name is 4-[2-[2-methoxy-4-[4-(oxan-4-yl)piperazin-1-yl]anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile.

Molecular Properties

• Compound Name: 4-[2-[2-methoxy-4-[4-(oxan-4-yl)piperazin-1-yl]anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile
• PubChem CID: 146305339
• Molecular Formula: C31H36N10O3
• Molecular Weight: 596.70 g/mol
• Exact Mass: 596.30
• IUPAC Name: 4-[2-[2-methoxy-4-[4-(oxan-4-yl)piperazin-1-yl]anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile
• SMILES: COc1cc(N2CCN(C3CCOCC3)CC2)ccc1Nc1ncc(-c2ccc(C#N)c(O[C@@H](C)Cn3cnnn3)c2)cn1
• InChI: InChI=1S/C31H36N10O3/c1-22(20-41-21-35-37-38-41)44-29-15-23(3-4-24(29)17-32)25-18-33-31(34-19-25)36-28-6-5-27(16-30(28)42-2)40-11-9-39(10-12-40)26-7-13-43-14-8-26/h3-6,15-16,18-19,21-22,26H,7-14,20H2,1-2H3,(H,33,34,36)/t22-/m0/s1
• InChIKey: YJLBMWXLTUHCSX-QFIPXVFZSA-N
• XLogP: 3.52
• TPSA: 139.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.70
LogP ≤ 5	3.52
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-(oxan-4-yl)piperazin-1-yl]anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile?

The IUPAC name of 4-[2-[2-methoxy-4-[4-(oxan-4-yl)piperazin-1-yl]anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile (CID 146305339) is 4-[2-[2-methoxy-4-[4-(oxan-4-yl)piperazin-1-yl]anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile.

What is the SMILES notation for 4-[2-[2-methoxy-4-[4-(oxan-4-yl)piperazin-1-yl]anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile?

The canonical SMILES for 4-[2-[2-methoxy-4-[4-(oxan-4-yl)piperazin-1-yl]anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile is COc1cc(N2CCN(C3CCOCC3)CC2)ccc1Nc1ncc(-c2ccc(C#N)c(O[C@@H](C)Cn3cnnn3)c2)cn1.

What is the InChIKey of 4-[2-[2-methoxy-4-[4-(oxan-4-yl)piperazin-1-yl]anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile?

The InChIKey is YJLBMWXLTUHCSX-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H36N10O3/c1-22(20-41-21-35-37-38-41)44-29-15-23(3-4-24(29)17-32)25-18-33-31(34-19-25)36-28-6-5-27(16-30(28)42-2)40-11-9-39(10-12-40)26-7-13-43-14-8-26/h3-6,15-16,18-19,21-22,26H,7-14,20H2,1-2H3,(H,33,34,36)/t22-/m0/s1.

What are the key properties of 4-[2-[2-methoxy-4-[4-(oxan-4-yl)piperazin-1-yl]anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile?

4-[2-[2-methoxy-4-[4-(oxan-4-yl)piperazin-1-yl]anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile has a molecular weight of 596.70 g/mol, XLogP of 3.52, 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-(oxan-4-yl)piperazin-1-yl]anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile is sourced from PubChem (CID 146305339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).