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

C37H43N11O3 — CID 146446091

IUPAC4-[2-[[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-phenylmethoxypyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile
SMILESC[C@@H]1CN(C2CCC(n3cc(Nc4ncc(-c5ccc(C#N)c(O[C@@H](C)Cn6cnnn6)c5)cn4)c(OCc4ccccc4)n3)CC2)C[C@H](C)O1
InChIInChI=1S/C37H43N11O3/c1-25-19-46(20-26(2)50-25)32-11-13-33(14-12-32)48-22-34(36(43-48)49-23-28-7-5-4-6-8-28)42-37-39-17-31(18-40-37)29-9-10-30(16-38)35(15-29)51-27(3)21-47-24-41-44-45-47/h4-10,15,17-18,22,24-27,32-33H,11-14,19-21,23H2,1-3H3,(H,39,40,42)/t25-,26+,27-,32?,33?/m0/s1
InChIKeyRQZPXROAUZXZNF-JOMSWIMHSA-N
MW689.83 g/mol
LogP5.58
Rot. Bonds12

About 4-[2-[[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-phenylmethoxypyrazol-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-phenylmethoxypyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile (PubChem CID 146446091) has the molecular formula C37H43N11O3 and a molecular weight of 689.83 g/mol. Its IUPAC name is 4-[2-[[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-phenylmethoxypyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[2-[[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-phenylmethoxypyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile
PubChem CID146446091
Molecular FormulaC37H43N11O3
Molecular Weight689.83 g/mol
Exact Mass689.36
IUPAC Name4-[2-[[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-phenylmethoxypyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile
SMILESC[C@@H]1CN(C2CCC(n3cc(Nc4ncc(-c5ccc(C#N)c(O[C@@H](C)Cn6cnnn6)c5)cn4)c(OCc4ccccc4)n3)CC2)C[C@H](C)O1
InChIInChI=1S/C37H43N11O3/c1-25-19-46(20-26(2)50-25)32-11-13-33(14-12-32)48-22-34(36(43-48)49-23-28-7-5-4-6-8-28)42-37-39-17-31(18-40-37)29-9-10-30(16-38)35(15-29)51-27(3)21-47-24-41-44-45-47/h4-10,15,17-18,22,24-27,32-33H,11-14,19-21,23H2,1-3H3,(H,39,40,42)/t25-,26+,27-,32?,33?/m0/s1
InChIKeyRQZPXROAUZXZNF-JOMSWIMHSA-N
XLogP5.58
TPSA153.95 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500689.83
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 4-[2-[[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-phenylmethoxypyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-phenylmethoxypyrazol-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-phenylmethoxypyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile (CID 146446091) is 4-[2-[[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-phenylmethoxypyrazol-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-phenylmethoxypyrazol-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-phenylmethoxypyrazol-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(OCc4ccccc4)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-phenylmethoxypyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile?
The InChIKey is RQZPXROAUZXZNF-JOMSWIMHSA-N. The full InChI is InChI=1S/C37H43N11O3/c1-25-19-46(20-26(2)50-25)32-11-13-33(14-12-32)48-22-34(36(43-48)49-23-28-7-5-4-6-8-28)42-37-39-17-31(18-40-37)29-9-10-30(16-38)35(15-29)51-27(3)21-47-24-41-44-45-47/h4-10,15,17-18,22,24-27,32-33H,11-14,19-21,23H2,1-3H3,(H,39,40,42)/t25-,26+,27-,32?,33?/m0/s1.
What are the key properties of 4-[2-[[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-phenylmethoxypyrazol-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-phenylmethoxypyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile has a molecular weight of 689.83 g/mol, XLogP of 5.58, 12 rotatable bonds, 1 hydrogen bond donors, and 14 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-phenylmethoxypyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile is sourced from PubChem (CID 146446091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).