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

C35H47N11O4 — CID 146446245

About 4-[2-[[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(3-hydroxy-3-methylbutoxy)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-hydroxy-3-methylbutoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile (PubChem CID 146446245) has the molecular formula C35H47N11O4 and a molecular weight of 685.83 g/mol. Its IUPAC name is 4-[2-[[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(3-hydroxy-3-methylbutoxy)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-hydroxy-3-methylbutoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile
• PubChem CID: 146446245
• Molecular Formula: C35H47N11O4
• Molecular Weight: 685.83 g/mol
• Exact Mass: 685.38
• IUPAC Name: 4-[2-[[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(3-hydroxy-3-methylbutoxy)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(OCCC(C)(C)O)n3)CC2)C[C@H](C)O1
• InChI: InChI=1S/C35H47N11O4/c1-23-18-44(19-24(2)49-23)29-8-10-30(11-9-29)46-21-31(33(41-46)48-13-12-35(4,5)47)40-34-37-16-28(17-38-34)26-6-7-27(15-36)32(14-26)50-25(3)20-45-22-39-42-43-45/h6-7,14,16-17,21-25,29-30,47H,8-13,18-20H2,1-5H3,(H,37,38,40)/t23-,24+,25-,29?,30?/m0/s1
• InChIKey: WRRZICIRCAOTJR-PLKBCFBZSA-N
• XLogP: 4.54
• TPSA: 174.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.83
LogP ≤ 5	4.54
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-(3-hydroxy-3-methylbutoxy)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-hydroxy-3-methylbutoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile (CID 146446245) is 4-[2-[[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(3-hydroxy-3-methylbutoxy)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-hydroxy-3-methylbutoxy)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-hydroxy-3-methylbutoxy)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(OCCC(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-(3-hydroxy-3-methylbutoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile?

The InChIKey is WRRZICIRCAOTJR-PLKBCFBZSA-N. The full InChI is InChI=1S/C35H47N11O4/c1-23-18-44(19-24(2)49-23)29-8-10-30(11-9-29)46-21-31(33(41-46)48-13-12-35(4,5)47)40-34-37-16-28(17-38-34)26-6-7-27(15-36)32(14-26)50-25(3)20-45-22-39-42-43-45/h6-7,14,16-17,21-25,29-30,47H,8-13,18-20H2,1-5H3,(H,37,38,40)/t23-,24+,25-,29?,30?/m0/s1.

What are the key properties of 4-[2-[[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(3-hydroxy-3-methylbutoxy)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-hydroxy-3-methylbutoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile has a molecular weight of 685.83 g/mol, XLogP of 4.54, 13 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-(3-hydroxy-3-methylbutoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile is sourced from PubChem (CID 146446245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).