4-[2-[[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[3-(2-hydroxyethoxy)propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile

C35H47N11O5 — CID 148744082

About 4-[2-[[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[3-(2-hydroxyethoxy)propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile

4-[2-[[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[3-(2-hydroxyethoxy)propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile (PubChem CID 148744082) has the molecular formula C35H47N11O5 and a molecular weight of 701.83 g/mol. Its IUPAC name is 4-[2-[[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[3-(2-hydroxyethoxy)propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile.

Molecular Properties

• Compound Name: 4-[2-[[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[3-(2-hydroxyethoxy)propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile
• PubChem CID: 148744082
• Molecular Formula: C35H47N11O5
• Molecular Weight: 701.83 g/mol
• Exact Mass: 701.38
• IUPAC Name: 4-[2-[[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[3-(2-hydroxyethoxy)propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile
• SMILES: C[C@@H]1CN(C2CCC(n3cc(Nc4ncc(-c5ccc(C#N)c(O[C@@H](C)Cn6cnnn6)c5)cn4)c(OCCCOCCO)n3)CC2)C[C@H](C)O1
• InChI: InChI=1S/C35H47N11O5/c1-24-19-44(20-25(2)50-24)30-7-9-31(10-8-30)46-22-32(34(41-46)49-13-4-12-48-14-11-47)40-35-37-17-29(18-38-35)27-5-6-28(16-36)33(15-27)51-26(3)21-45-23-39-42-43-45/h5-6,15,17-18,22-26,30-31,47H,4,7-14,19-21H2,1-3H3,(H,37,38,40)/t24-,25+,26-,30?,31?/m0/s1
• InChIKey: ODKLJQJHCJNCSN-PXXGELSRSA-N
• XLogP: 3.78
• TPSA: 183.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.83
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
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-[[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[3-(2-hydroxyethoxy)propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile?

The IUPAC name of 4-[2-[[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[3-(2-hydroxyethoxy)propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile (CID 148744082) is 4-[2-[[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[3-(2-hydroxyethoxy)propoxy]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-[[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[3-(2-hydroxyethoxy)propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile?

The canonical SMILES for 4-[2-[[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[3-(2-hydroxyethoxy)propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile is C[C@@H]1CN(C2CCC(n3cc(Nc4ncc(-c5ccc(C#N)c(O[C@@H](C)Cn6cnnn6)c5)cn4)c(OCCCOCCO)n3)CC2)C[C@H](C)O1.

What is the InChIKey of 4-[2-[[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[3-(2-hydroxyethoxy)propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile?

The InChIKey is ODKLJQJHCJNCSN-PXXGELSRSA-N. The full InChI is InChI=1S/C35H47N11O5/c1-24-19-44(20-25(2)50-24)30-7-9-31(10-8-30)46-22-32(34(41-46)49-13-4-12-48-14-11-47)40-35-37-17-29(18-38-35)27-5-6-28(16-36)33(15-27)51-26(3)21-45-23-39-42-43-45/h5-6,15,17-18,22-26,30-31,47H,4,7-14,19-21H2,1-3H3,(H,37,38,40)/t24-,25+,26-,30?,31?/m0/s1.

What are the key properties of 4-[2-[[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[3-(2-hydroxyethoxy)propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile?

4-[2-[[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[3-(2-hydroxyethoxy)propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile has a molecular weight of 701.83 g/mol, XLogP of 3.78, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[3-(2-hydroxyethoxy)propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile is sourced from PubChem (CID 148744082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).