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

C33H37N13O3 — CID 146445738

About 4-[2-[[1-(4-morpholin-4-ylcyclohexyl)-3-(pyrimidin-2-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-(pyrimidin-2-ylmethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile (PubChem CID 146445738) has the molecular formula C33H37N13O3 and a molecular weight of 663.75 g/mol. Its IUPAC name is 4-[2-[[1-(4-morpholin-4-ylcyclohexyl)-3-(pyrimidin-2-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-(pyrimidin-2-ylmethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile
• PubChem CID: 146445738
• Molecular Formula: C33H37N13O3
• Molecular Weight: 663.75 g/mol
• Exact Mass: 663.31
• IUPAC Name: 4-[2-[[1-(4-morpholin-4-ylcyclohexyl)-3-(pyrimidin-2-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)nc3OCc3ncccn3)nc2)ccc1C#N
• InChI: InChI=1S/C33H37N13O3/c1-23(19-45-22-39-42-43-45)49-30-15-24(3-4-25(30)16-34)26-17-37-33(38-18-26)40-29-20-46(41-32(29)48-21-31-35-9-2-10-36-31)28-7-5-27(6-8-28)44-11-13-47-14-12-44/h2-4,9-10,15,17-18,20,22-23,27-28H,5-8,11-14,19,21H2,1H3,(H,37,38,40)
• InChIKey: OZDPVBOYVNKMEW-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 179.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.75
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-(4-morpholin-4-ylcyclohexyl)-3-(pyrimidin-2-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-(pyrimidin-2-ylmethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile (CID 146445738) is 4-[2-[[1-(4-morpholin-4-ylcyclohexyl)-3-(pyrimidin-2-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-(pyrimidin-2-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-(pyrimidin-2-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)nc3OCc3ncccn3)nc2)ccc1C#N.

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

The InChIKey is OZDPVBOYVNKMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N13O3/c1-23(19-45-22-39-42-43-45)49-30-15-24(3-4-25(30)16-34)26-17-37-33(38-18-26)40-29-20-46(41-32(29)48-21-31-35-9-2-10-36-31)28-7-5-27(6-8-28)44-11-13-47-14-12-44/h2-4,9-10,15,17-18,20,22-23,27-28H,5-8,11-14,19,21H2,1H3,(H,37,38,40).

What are the key properties of 4-[2-[[1-(4-morpholin-4-ylcyclohexyl)-3-(pyrimidin-2-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-(pyrimidin-2-ylmethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile has a molecular weight of 663.75 g/mol, XLogP of 3.59, 12 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[1-(4-morpholin-4-ylcyclohexyl)-3-(pyrimidin-2-ylmethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile is sourced from PubChem (CID 146445738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).