4-[2-[[1-(4-morpholin-4-ylcyclohexyl)-3-(oxetan-3-ylmethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile

C32H39N11O4 — CID 146446062

About 4-[2-[[1-(4-morpholin-4-ylcyclohexyl)-3-(oxetan-3-ylmethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile

4-[2-[[1-(4-morpholin-4-ylcyclohexyl)-3-(oxetan-3-ylmethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile (PubChem CID 146446062) has the molecular formula C32H39N11O4 and a molecular weight of 641.74 g/mol. Its IUPAC name is 4-[2-[[1-(4-morpholin-4-ylcyclohexyl)-3-(oxetan-3-ylmethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[[1-(4-morpholin-4-ylcyclohexyl)-3-(oxetan-3-ylmethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile
• PubChem CID: 146446062
• Molecular Formula: C32H39N11O4
• Molecular Weight: 641.74 g/mol
• Exact Mass: 641.32
• IUPAC Name: 4-[2-[[1-(4-morpholin-4-ylcyclohexyl)-3-(oxetan-3-ylmethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile
• SMILES: CC(Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CCC(N5CCOCC5)CC4)nc3OCC3COC3)nc2)ccc1C#N
• InChI: InChI=1S/C32H39N11O4/c1-22(16-42-21-36-39-40-42)47-30-12-24(2-3-25(30)13-33)26-14-34-32(35-15-26)37-29-17-43(38-31(29)46-20-23-18-45-19-23)28-6-4-27(5-7-28)41-8-10-44-11-9-41/h2-3,12,14-15,17,21-23,27-28H,4-11,16,18-20H2,1H3,(H,34,35,37)
• InChIKey: FRUNNBDLRWHCRX-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 163.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.74
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-(4-morpholin-4-ylcyclohexyl)-3-(oxetan-3-ylmethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile?

The IUPAC name of 4-[2-[[1-(4-morpholin-4-ylcyclohexyl)-3-(oxetan-3-ylmethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile (CID 146446062) is 4-[2-[[1-(4-morpholin-4-ylcyclohexyl)-3-(oxetan-3-ylmethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile.

What is the SMILES notation for 4-[2-[[1-(4-morpholin-4-ylcyclohexyl)-3-(oxetan-3-ylmethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile?

The canonical SMILES for 4-[2-[[1-(4-morpholin-4-ylcyclohexyl)-3-(oxetan-3-ylmethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile is CC(Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CCC(N5CCOCC5)CC4)nc3OCC3COC3)nc2)ccc1C#N.

What is the InChIKey of 4-[2-[[1-(4-morpholin-4-ylcyclohexyl)-3-(oxetan-3-ylmethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile?

The InChIKey is FRUNNBDLRWHCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N11O4/c1-22(16-42-21-36-39-40-42)47-30-12-24(2-3-25(30)13-33)26-14-34-32(35-15-26)37-29-17-43(38-31(29)46-20-23-18-45-19-23)28-6-4-27(5-7-28)41-8-10-44-11-9-41/h2-3,12,14-15,17,21-23,27-28H,4-11,16,18-20H2,1H3,(H,34,35,37).

What are the key properties of 4-[2-[[1-(4-morpholin-4-ylcyclohexyl)-3-(oxetan-3-ylmethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile?

4-[2-[[1-(4-morpholin-4-ylcyclohexyl)-3-(oxetan-3-ylmethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile has a molecular weight of 641.74 g/mol, XLogP of 3.25, 12 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[1-(4-morpholin-4-ylcyclohexyl)-3-(oxetan-3-ylmethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile is sourced from PubChem (CID 146446062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).