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

C36H46N10O4 — CID 146446643

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

4-[2-[[1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-(2-propan-2-yloxyethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile (PubChem CID 146446643) has the molecular formula C36H46N10O4 and a molecular weight of 682.83 g/mol. Its IUPAC name is 4-[2-[[1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-(2-propan-2-yloxyethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile.

Molecular Properties

• Compound Name: 4-[2-[[1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-(2-propan-2-yloxyethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile
• PubChem CID: 146446643
• Molecular Formula: C36H46N10O4
• Molecular Weight: 682.83 g/mol
• Exact Mass: 682.37
• IUPAC Name: 4-[2-[[1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-(2-propan-2-yloxyethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile
• SMILES: CC(C)OCCOc1nn(C2CCC(N3[C@@H]4CC[C@H]3COC4)CC2)cc1Nc1ncc(-c2ccc(C#N)c(O[C@@H](C)Cn3cncn3)c2)cn1
• InChI: InChI=1S/C36H46N10O4/c1-24(2)48-12-13-49-35-33(19-45(43-35)29-6-8-30(9-7-29)46-31-10-11-32(46)21-47-20-31)42-36-39-16-28(17-40-36)26-4-5-27(15-37)34(14-26)50-25(3)18-44-23-38-22-41-44/h4-5,14,16-17,19,22-25,29-32H,6-13,18,20-21H2,1-3H3,(H,39,40,42)/t25-,29?,30?,31-,32+/m0/s1
• InChIKey: KOIIRDAHCBBGRO-CJOBHYNQSA-N
• XLogP: 5.17
• TPSA: 150.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	682.83
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

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-(2-propan-2-yloxyethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile?

The IUPAC name of 4-[2-[[1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-(2-propan-2-yloxyethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile (CID 146446643) is 4-[2-[[1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-(2-propan-2-yloxyethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile.

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

The canonical SMILES for 4-[2-[[1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-(2-propan-2-yloxyethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile is CC(C)OCCOc1nn(C2CCC(N3[C@@H]4CC[C@H]3COC4)CC2)cc1Nc1ncc(-c2ccc(C#N)c(O[C@@H](C)Cn3cncn3)c2)cn1.

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

The InChIKey is KOIIRDAHCBBGRO-CJOBHYNQSA-N. The full InChI is InChI=1S/C36H46N10O4/c1-24(2)48-12-13-49-35-33(19-45(43-35)29-6-8-30(9-7-29)46-31-10-11-32(46)21-47-20-31)42-36-39-16-28(17-40-36)26-4-5-27(15-37)34(14-26)50-25(3)18-44-23-38-22-41-44/h4-5,14,16-17,19,22-25,29-32H,6-13,18,20-21H2,1-3H3,(H,39,40,42)/t25-,29?,30?,31-,32+/m0/s1.

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

4-[2-[[1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-(2-propan-2-yloxyethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile has a molecular weight of 682.83 g/mol, XLogP of 5.17, 14 rotatable bonds, 1 hydrogen bond donors, and 14 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-(2-propan-2-yloxyethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile is sourced from PubChem (CID 146446643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).