4-[2-[[3-(2-methoxyethoxy)-1-[4-[(5R)-3-oxa-1,8-diazabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile

C32H40N12O4 — CID 166761637

About 4-[2-[[3-(2-methoxyethoxy)-1-[4-[(5R)-3-oxa-1,8-diazabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile

4-[2-[[3-(2-methoxyethoxy)-1-[4-[(5R)-3-oxa-1,8-diazabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile (PubChem CID 166761637) has the molecular formula C32H40N12O4 and a molecular weight of 656.75 g/mol. Its IUPAC name is 4-[2-[[3-(2-methoxyethoxy)-1-[4-[(5R)-3-oxa-1,8-diazabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile.

Molecular Properties

• Compound Name: 4-[2-[[3-(2-methoxyethoxy)-1-[4-[(5R)-3-oxa-1,8-diazabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile
• PubChem CID: 166761637
• Molecular Formula: C32H40N12O4
• Molecular Weight: 656.75 g/mol
• Exact Mass: 656.33
• IUPAC Name: 4-[2-[[3-(2-methoxyethoxy)-1-[4-[(5R)-3-oxa-1,8-diazabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile
• SMILES: COCCOc1nn(C2CCC(N3[C@@H]4CCN3COC4)CC2)cc1Nc1ncc(-c2ccc(C#N)c(O[C@@H](C)Cn3cnnn3)c2)cn1
• InChI: InChI=1S/C32H40N12O4/c1-22(17-41-20-36-39-40-41)48-30-13-23(3-4-24(30)14-33)25-15-34-32(35-16-25)37-29-18-43(38-31(29)47-12-11-45-2)26-5-7-27(8-6-26)44-28-9-10-42(44)21-46-19-28/h3-4,13,15-16,18,20,22,26-28H,5-12,17,19,21H2,1-2H3,(H,34,35,37)/t22-,26?,27?,28+/m0/s1
• InChIKey: KBFXVNUCOTWYKL-DTHGUCGZSA-N
• XLogP: 3.20
• TPSA: 166.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.75
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-(2-methoxyethoxy)-1-[4-[(5R)-3-oxa-1,8-diazabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile?

The IUPAC name of 4-[2-[[3-(2-methoxyethoxy)-1-[4-[(5R)-3-oxa-1,8-diazabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile (CID 166761637) is 4-[2-[[3-(2-methoxyethoxy)-1-[4-[(5R)-3-oxa-1,8-diazabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile.

What is the SMILES notation for 4-[2-[[3-(2-methoxyethoxy)-1-[4-[(5R)-3-oxa-1,8-diazabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile?

The canonical SMILES for 4-[2-[[3-(2-methoxyethoxy)-1-[4-[(5R)-3-oxa-1,8-diazabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile is COCCOc1nn(C2CCC(N3[C@@H]4CCN3COC4)CC2)cc1Nc1ncc(-c2ccc(C#N)c(O[C@@H](C)Cn3cnnn3)c2)cn1.

What is the InChIKey of 4-[2-[[3-(2-methoxyethoxy)-1-[4-[(5R)-3-oxa-1,8-diazabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile?

The InChIKey is KBFXVNUCOTWYKL-DTHGUCGZSA-N. The full InChI is InChI=1S/C32H40N12O4/c1-22(17-41-20-36-39-40-41)48-30-13-23(3-4-24(30)14-33)25-15-34-32(35-16-25)37-29-18-43(38-31(29)47-12-11-45-2)26-5-7-27(8-6-26)44-28-9-10-42(44)21-46-19-28/h3-4,13,15-16,18,20,22,26-28H,5-12,17,19,21H2,1-2H3,(H,34,35,37)/t22-,26?,27?,28+/m0/s1.

What are the key properties of 4-[2-[[3-(2-methoxyethoxy)-1-[4-[(5R)-3-oxa-1,8-diazabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile?

4-[2-[[3-(2-methoxyethoxy)-1-[4-[(5R)-3-oxa-1,8-diazabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile has a molecular weight of 656.75 g/mol, XLogP of 3.20, 13 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[3-(2-methoxyethoxy)-1-[4-[(5R)-3-oxa-1,8-diazabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile is sourced from PubChem (CID 166761637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).