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

C35H42N12O3S — CID 146446170

About 4-[2-[[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[(2-methyl-1,3-thiazol-5-yl)methoxy]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-methyl-1,3-thiazol-5-yl)methoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile (PubChem CID 146446170) has the molecular formula C35H42N12O3S and a molecular weight of 710.87 g/mol. Its IUPAC name is 4-[2-[[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[(2-methyl-1,3-thiazol-5-yl)methoxy]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-methyl-1,3-thiazol-5-yl)methoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile
• PubChem CID: 146446170
• Molecular Formula: C35H42N12O3S
• Molecular Weight: 710.87 g/mol
• Exact Mass: 710.32
• IUPAC Name: 4-[2-[[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[(2-methyl-1,3-thiazol-5-yl)methoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile
• SMILES: Cc1ncc(COc2nn(C3CCC(N4C[C@@H](C)O[C@@H](C)C4)CC3)cc2Nc2ncc(-c3ccc(C#N)c(O[C@@H](C)Cn4cnnn4)c3)cn2)s1
• InChI: InChI=1S/C35H42N12O3S/c1-22-16-45(17-23(2)49-22)29-7-9-30(10-8-29)47-19-32(34(42-47)48-20-31-15-37-25(4)51-31)41-35-38-13-28(14-39-35)26-5-6-27(12-36)33(11-26)50-24(3)18-46-21-40-43-44-46/h5-6,11,13-15,19,21-24,29-30H,7-10,16-18,20H2,1-4H3,(H,38,39,41)/t22-,23+,24-,29?,30?/m0/s1
• InChIKey: MLCSSZVSAWNHCM-FRDYXSHMSA-N
• XLogP: 5.35
• TPSA: 166.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	710.87
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[(2-methyl-1,3-thiazol-5-yl)methoxy]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-methyl-1,3-thiazol-5-yl)methoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile (CID 146446170) is 4-[2-[[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[(2-methyl-1,3-thiazol-5-yl)methoxy]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-methyl-1,3-thiazol-5-yl)methoxy]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-methyl-1,3-thiazol-5-yl)methoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile is Cc1ncc(COc2nn(C3CCC(N4C[C@@H](C)O[C@@H](C)C4)CC3)cc2Nc2ncc(-c3ccc(C#N)c(O[C@@H](C)Cn4cnnn4)c3)cn2)s1.

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

The InChIKey is MLCSSZVSAWNHCM-FRDYXSHMSA-N. The full InChI is InChI=1S/C35H42N12O3S/c1-22-16-45(17-23(2)49-22)29-7-9-30(10-8-29)47-19-32(34(42-47)48-20-31-15-37-25(4)51-31)41-35-38-13-28(14-39-35)26-5-6-27(12-36)33(11-26)50-24(3)18-46-21-40-43-44-46/h5-6,11,13-15,19,21-24,29-30H,7-10,16-18,20H2,1-4H3,(H,38,39,41)/t22-,23+,24-,29?,30?/m0/s1.

What are the key properties of 4-[2-[[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[(2-methyl-1,3-thiazol-5-yl)methoxy]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-methyl-1,3-thiazol-5-yl)methoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile has a molecular weight of 710.87 g/mol, XLogP of 5.35, 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-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[(2-methyl-1,3-thiazol-5-yl)methoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile is sourced from PubChem (CID 146446170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).