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

C34H45N11O4 — CID 146445777

About 4-[2-[[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(2-hydroxy-2-methylpropoxy)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-(2-hydroxy-2-methylpropoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile (PubChem CID 146445777) has the molecular formula C34H45N11O4 and a molecular weight of 671.81 g/mol. Its IUPAC name is 4-[2-[[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(2-hydroxy-2-methylpropoxy)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-(2-hydroxy-2-methylpropoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile
• PubChem CID: 146445777
• Molecular Formula: C34H45N11O4
• Molecular Weight: 671.81 g/mol
• Exact Mass: 671.37
• IUPAC Name: 4-[2-[[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(2-hydroxy-2-methylpropoxy)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(OCC(C)(C)O)n3)CC2)C[C@H](C)O1
• InChI: InChI=1S/C34H45N11O4/c1-22-16-43(17-23(2)48-22)28-8-10-29(11-9-28)45-19-30(32(40-45)47-20-34(4,5)46)39-33-36-14-27(15-37-33)25-6-7-26(13-35)31(12-25)49-24(3)18-44-21-38-41-42-44/h6-7,12,14-15,19,21-24,28-29,46H,8-11,16-18,20H2,1-5H3,(H,36,37,39)/t22-,23+,24-,28?,29?/m0/s1
• InChIKey: UCMYRXYBNDRKIP-LXYMHCHRSA-N
• XLogP: 4.15
• TPSA: 174.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.81
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(2-hydroxy-2-methylpropoxy)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-(2-hydroxy-2-methylpropoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile (CID 146445777) is 4-[2-[[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(2-hydroxy-2-methylpropoxy)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-(2-hydroxy-2-methylpropoxy)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-(2-hydroxy-2-methylpropoxy)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(OCC(C)(C)O)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-(2-hydroxy-2-methylpropoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile?

The InChIKey is UCMYRXYBNDRKIP-LXYMHCHRSA-N. The full InChI is InChI=1S/C34H45N11O4/c1-22-16-43(17-23(2)48-22)28-8-10-29(11-9-28)45-19-30(32(40-45)47-20-34(4,5)46)39-33-36-14-27(15-37-33)25-6-7-26(13-35)31(12-25)49-24(3)18-44-21-38-41-42-44/h6-7,12,14-15,19,21-24,28-29,46H,8-11,16-18,20H2,1-5H3,(H,36,37,39)/t22-,23+,24-,28?,29?/m0/s1.

What are the key properties of 4-[2-[[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(2-hydroxy-2-methylpropoxy)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-(2-hydroxy-2-methylpropoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile has a molecular weight of 671.81 g/mol, XLogP of 4.15, 12 rotatable bonds, 2 hydrogen bond donors, and 15 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-(2-hydroxy-2-methylpropoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile is sourced from PubChem (CID 146445777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).