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

C34H43N11O4 — CID 146445652

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

4-[2-[[3-[2-(1-hydroxycyclobutyl)ethoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile (PubChem CID 146445652) has the molecular formula C34H43N11O4 and a molecular weight of 669.79 g/mol. Its IUPAC name is 4-[2-[[3-[2-(1-hydroxycyclobutyl)ethoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[[3-[2-(1-hydroxycyclobutyl)ethoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile
• PubChem CID: 146445652
• Molecular Formula: C34H43N11O4
• Molecular Weight: 669.79 g/mol
• Exact Mass: 669.35
• IUPAC Name: 4-[2-[[3-[2-(1-hydroxycyclobutyl)ethoxy]-1-(4-morpholin-4-ylcyclohexyl)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)nc3OCCC3(O)CCC3)nc2)ccc1C#N
• InChI: InChI=1S/C34H43N11O4/c1-24(21-44-23-38-41-42-44)49-31-17-25(3-4-26(31)18-35)27-19-36-33(37-20-27)39-30-22-45(40-32(30)48-14-11-34(46)9-2-10-34)29-7-5-28(6-8-29)43-12-15-47-16-13-43/h3-4,17,19-20,22-24,28-29,46H,2,5-16,21H2,1H3,(H,36,37,39)
• InChIKey: JOYGBNWZHSLNTD-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 174.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.79
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of 4-[2-[[3-[2-(1-hydroxycyclobutyl)ethoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile (CID 146445652) is 4-[2-[[3-[2-(1-hydroxycyclobutyl)ethoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile.

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

The canonical SMILES for 4-[2-[[3-[2-(1-hydroxycyclobutyl)ethoxy]-1-(4-morpholin-4-ylcyclohexyl)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)nc3OCCC3(O)CCC3)nc2)ccc1C#N.

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

The InChIKey is JOYGBNWZHSLNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N11O4/c1-24(21-44-23-38-41-42-44)49-31-17-25(3-4-26(31)18-35)27-19-36-33(37-20-27)39-30-22-45(40-32(30)48-14-11-34(46)9-2-10-34)29-7-5-28(6-8-29)43-12-15-47-16-13-43/h3-4,17,19-20,22-24,28-29,46H,2,5-16,21H2,1H3,(H,36,37,39).

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

4-[2-[[3-[2-(1-hydroxycyclobutyl)ethoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile has a molecular weight of 669.79 g/mol, XLogP of 3.91, 13 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[3-[2-(1-hydroxycyclobutyl)ethoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile is sourced from PubChem (CID 146445652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).