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

C35H41N13O3 — CID 146445701

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

4-[2-[[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(pyrimidin-2-ylmethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile (PubChem CID 146445701) has the molecular formula C35H41N13O3 and a molecular weight of 691.80 g/mol. Its IUPAC name is 4-[2-[[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(pyrimidin-2-ylmethoxy)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-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(pyrimidin-2-ylmethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile
• PubChem CID: 146445701
• Molecular Formula: C35H41N13O3
• Molecular Weight: 691.80 g/mol
• Exact Mass: 691.35
• IUPAC Name: 4-[2-[[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(pyrimidin-2-ylmethoxy)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(OCc4ncccn4)n3)CC2)C[C@H](C)O1
• InChI: InChI=1S/C35H41N13O3/c1-23-17-46(18-24(2)50-23)29-7-9-30(10-8-29)48-20-31(34(43-48)49-21-33-37-11-4-12-38-33)42-35-39-15-28(16-40-35)26-5-6-27(14-36)32(13-26)51-25(3)19-47-22-41-44-45-47/h4-6,11-13,15-16,20,22-25,29-30H,7-10,17-19,21H2,1-3H3,(H,39,40,42)/t23-,24+,25-,29?,30?/m0/s1
• InChIKey: FHWIUWUWALKGTG-PLKBCFBZSA-N
• XLogP: 4.37
• TPSA: 179.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.80
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(pyrimidin-2-ylmethoxy)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-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(pyrimidin-2-ylmethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile (CID 146445701) is 4-[2-[[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(pyrimidin-2-ylmethoxy)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-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(pyrimidin-2-ylmethoxy)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-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(pyrimidin-2-ylmethoxy)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(OCc4ncccn4)n3)CC2)C[C@H](C)O1.

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

The InChIKey is FHWIUWUWALKGTG-PLKBCFBZSA-N. The full InChI is InChI=1S/C35H41N13O3/c1-23-17-46(18-24(2)50-23)29-7-9-30(10-8-29)48-20-31(34(43-48)49-21-33-37-11-4-12-38-33)42-35-39-15-28(16-40-35)26-5-6-27(14-36)32(13-26)51-25(3)19-47-22-41-44-45-47/h4-6,11-13,15-16,20,22-25,29-30H,7-10,17-19,21H2,1-3H3,(H,39,40,42)/t23-,24+,25-,29?,30?/m0/s1.

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

4-[2-[[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(pyrimidin-2-ylmethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile has a molecular weight of 691.80 g/mol, XLogP of 4.37, 12 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(pyrimidin-2-ylmethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile is sourced from PubChem (CID 146445701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).