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

C36H47N11O4 — CID 146446069

About 4-[2-[[3-(3-methoxy-2,2-dimethylpropoxy)-1-[4-[(1R,5S)-3-oxa-8-azabicyclo[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-(3-methoxy-2,2-dimethylpropoxy)-1-[4-[(1R,5S)-3-oxa-8-azabicyclo[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 146446069) has the molecular formula C36H47N11O4 and a molecular weight of 697.85 g/mol. Its IUPAC name is 4-[2-[[3-(3-methoxy-2,2-dimethylpropoxy)-1-[4-[(1R,5S)-3-oxa-8-azabicyclo[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-(3-methoxy-2,2-dimethylpropoxy)-1-[4-[(1R,5S)-3-oxa-8-azabicyclo[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: 146446069
• Molecular Formula: C36H47N11O4
• Molecular Weight: 697.85 g/mol
• Exact Mass: 697.38
• IUPAC Name: 4-[2-[[3-(3-methoxy-2,2-dimethylpropoxy)-1-[4-[(1R,5S)-3-oxa-8-azabicyclo[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: COCC(C)(C)COc1nn(C2CCC(N3[C@@H]4CC[C@H]3COC4)CC2)cc1Nc1ncc(-c2ccc(C#N)c(O[C@@H](C)Cn3cnnn3)c2)cn1
• InChI: InChI=1S/C36H47N11O4/c1-24(17-45-23-40-43-44-45)51-33-13-25(5-6-26(33)14-37)27-15-38-35(39-16-27)41-32-18-46(42-34(32)50-22-36(2,3)21-48-4)28-7-9-29(10-8-28)47-30-11-12-31(47)20-49-19-30/h5-6,13,15-16,18,23-24,28-31H,7-12,17,19-22H2,1-4H3,(H,38,39,41)/t24-,28?,29?,30-,31+/m0/s1
• InChIKey: RIVUVJPLOPDFRK-MSKGNKJXSA-N
• XLogP: 4.81
• TPSA: 163.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.85
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-(3-methoxy-2,2-dimethylpropoxy)-1-[4-[(1R,5S)-3-oxa-8-azabicyclo[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-(3-methoxy-2,2-dimethylpropoxy)-1-[4-[(1R,5S)-3-oxa-8-azabicyclo[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 146446069) is 4-[2-[[3-(3-methoxy-2,2-dimethylpropoxy)-1-[4-[(1R,5S)-3-oxa-8-azabicyclo[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-(3-methoxy-2,2-dimethylpropoxy)-1-[4-[(1R,5S)-3-oxa-8-azabicyclo[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-(3-methoxy-2,2-dimethylpropoxy)-1-[4-[(1R,5S)-3-oxa-8-azabicyclo[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 COCC(C)(C)COc1nn(C2CCC(N3[C@@H]4CC[C@H]3COC4)CC2)cc1Nc1ncc(-c2ccc(C#N)c(O[C@@H](C)Cn3cnnn3)c2)cn1.

What is the InChIKey of 4-[2-[[3-(3-methoxy-2,2-dimethylpropoxy)-1-[4-[(1R,5S)-3-oxa-8-azabicyclo[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 RIVUVJPLOPDFRK-MSKGNKJXSA-N. The full InChI is InChI=1S/C36H47N11O4/c1-24(17-45-23-40-43-44-45)51-33-13-25(5-6-26(33)14-37)27-15-38-35(39-16-27)41-32-18-46(42-34(32)50-22-36(2,3)21-48-4)28-7-9-29(10-8-28)47-30-11-12-31(47)20-49-19-30/h5-6,13,15-16,18,23-24,28-31H,7-12,17,19-22H2,1-4H3,(H,38,39,41)/t24-,28?,29?,30-,31+/m0/s1.

What are the key properties of 4-[2-[[3-(3-methoxy-2,2-dimethylpropoxy)-1-[4-[(1R,5S)-3-oxa-8-azabicyclo[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-(3-methoxy-2,2-dimethylpropoxy)-1-[4-[(1R,5S)-3-oxa-8-azabicyclo[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 697.85 g/mol, XLogP of 4.81, 14 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[3-(3-methoxy-2,2-dimethylpropoxy)-1-[4-[(1R,5S)-3-oxa-8-azabicyclo[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 146446069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).