4-[2-[[1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-(oxan-4-ylmethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile

C36H45N11O4 — CID 146445744

About 4-[2-[[1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-(oxan-4-ylmethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile

4-[2-[[1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-(oxan-4-ylmethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile (PubChem CID 146445744) has the molecular formula C36H45N11O4 and a molecular weight of 695.83 g/mol. Its IUPAC name is 4-[2-[[1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-(oxan-4-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-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-(oxan-4-ylmethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile
• PubChem CID: 146445744
• Molecular Formula: C36H45N11O4
• Molecular Weight: 695.83 g/mol
• Exact Mass: 695.37
• IUPAC Name: 4-[2-[[1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-(oxan-4-ylmethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile
• SMILES: CC(Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CCC(N5[C@@H]6CC[C@H]5COC6)CC4)nc3OCC3CCOCC3)nc2)ccc1C#N
• InChI: InChI=1S/C36H45N11O4/c1-24(18-45-23-40-43-44-45)51-34-14-26(2-3-27(34)15-37)28-16-38-36(39-17-28)41-33-19-46(42-35(33)50-20-25-10-12-48-13-11-25)29-4-6-30(7-5-29)47-31-8-9-32(47)22-49-21-31/h2-3,14,16-17,19,23-25,29-32H,4-13,18,20-22H2,1H3,(H,38,39,41)/t24?,29?,30?,31-,32+
• InChIKey: QCXNIMMNKOLVDE-JGBDWEOUSA-N
• XLogP: 4.56
• TPSA: 163.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.83
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-(oxan-4-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-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-(oxan-4-ylmethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile (CID 146445744) is 4-[2-[[1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-(oxan-4-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-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-(oxan-4-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-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-(oxan-4-ylmethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile is CC(Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CCC(N5[C@@H]6CC[C@H]5COC6)CC4)nc3OCC3CCOCC3)nc2)ccc1C#N.

What is the InChIKey of 4-[2-[[1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-(oxan-4-ylmethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile?

The InChIKey is QCXNIMMNKOLVDE-JGBDWEOUSA-N. The full InChI is InChI=1S/C36H45N11O4/c1-24(18-45-23-40-43-44-45)51-34-14-26(2-3-27(34)15-37)28-16-38-36(39-17-28)41-33-19-46(42-35(33)50-20-25-10-12-48-13-11-25)29-4-6-30(7-5-29)47-31-8-9-32(47)22-49-21-31/h2-3,14,16-17,19,23-25,29-32H,4-13,18,20-22H2,1H3,(H,38,39,41)/t24?,29?,30?,31-,32+.

What are the key properties of 4-[2-[[1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-(oxan-4-ylmethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile?

4-[2-[[1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-(oxan-4-ylmethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile has a molecular weight of 695.83 g/mol, XLogP of 4.56, 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-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-(oxan-4-ylmethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile is sourced from PubChem (CID 146445744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).