4-[2-[[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(3-methoxy-2-methylpropoxy)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile

C35H47N11O4 — CID 146445531

IUPAC4-[2-[[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(3-methoxy-2-methylpropoxy)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile
SMILESCOCC(C)COc1nn(C2CCC(N3C[C@@H](C)O[C@@H](C)C3)CC2)cc1Nc1nccc(-c2ccc(C#N)c(OC(C)Cn3cnnn3)c2)n1
InChIInChI=1S/C35H47N11O4/c1-23(20-47-5)21-48-34-32(19-46(41-34)30-10-8-29(9-11-30)44-16-24(2)49-25(3)17-44)40-35-37-13-12-31(39-35)27-6-7-28(15-36)33(14-27)50-26(4)18-45-22-38-42-43-45/h6-7,12-14,19,22-26,29-30H,8-11,16-18,20-21H2,1-5H3,(H,37,39,40)/t23?,24-,25+,26?,29?,30?
InChIKeyTWMJQOVKGRPZBU-PZZGCPFNSA-N
MW685.83 g/mol
LogP4.66
Rot. Bonds14

About 4-[2-[[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(3-methoxy-2-methylpropoxy)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile

4-[2-[[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(3-methoxy-2-methylpropoxy)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile (PubChem CID 146445531) has the molecular formula C35H47N11O4 and a molecular weight of 685.83 g/mol. Its IUPAC name is 4-[2-[[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(3-methoxy-2-methylpropoxy)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile.

Molecular Properties

Compound Name4-[2-[[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(3-methoxy-2-methylpropoxy)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile
PubChem CID146445531
Molecular FormulaC35H47N11O4
Molecular Weight685.83 g/mol
Exact Mass685.38
IUPAC Name4-[2-[[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(3-methoxy-2-methylpropoxy)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile
SMILESCOCC(C)COc1nn(C2CCC(N3C[C@@H](C)O[C@@H](C)C3)CC2)cc1Nc1nccc(-c2ccc(C#N)c(OC(C)Cn3cnnn3)c2)n1
InChIInChI=1S/C35H47N11O4/c1-23(20-47-5)21-48-34-32(19-46(41-34)30-10-8-29(9-11-30)44-16-24(2)49-25(3)17-44)40-35-37-13-12-31(39-35)27-6-7-28(15-36)33(14-27)50-26(4)18-45-22-38-42-43-45/h6-7,12-14,19,22-26,29-30H,8-11,16-18,20-21H2,1-5H3,(H,37,39,40)/t23?,24-,25+,26?,29?,30?
InChIKeyTWMJQOVKGRPZBU-PZZGCPFNSA-N
XLogP4.66
TPSA163.18 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.83
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze 4-[2-[[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(3-methoxy-2-methylpropoxy)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile with MolForge

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Related Compounds

4-[2-[[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(3-methoxypropoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile;hydrochloride
CID 146446626
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
4-[2-[[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[3-(2-hydroxyethoxy)propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile
CID 148744082
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
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
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
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
4-[2-[[3-(3-methoxybutoxy)-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile
CID 146446344
4-[2-[[3-[3-[2-(2-methoxyethoxy)ethoxy]propoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile
CID 146446544
5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pyrazol-4-yl]pyrimidin-2-amine
CID 146446492
5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(4-methoxybutan-2-yloxy)pyrazol-4-yl]pyrimidin-2-amine
CID 146446303
5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[2-(2-methoxyethoxy)ethoxy]pyrazol-4-yl]pyrimidin-2-amine;hydrochloride
CID 146445880

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(3-methoxy-2-methylpropoxy)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile?
The IUPAC name of 4-[2-[[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(3-methoxy-2-methylpropoxy)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile (CID 146445531) is 4-[2-[[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(3-methoxy-2-methylpropoxy)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile.
What is the SMILES notation for 4-[2-[[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(3-methoxy-2-methylpropoxy)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile?
The canonical SMILES for 4-[2-[[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(3-methoxy-2-methylpropoxy)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile is COCC(C)COc1nn(C2CCC(N3C[C@@H](C)O[C@@H](C)C3)CC2)cc1Nc1nccc(-c2ccc(C#N)c(OC(C)Cn3cnnn3)c2)n1.
What is the InChIKey of 4-[2-[[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(3-methoxy-2-methylpropoxy)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile?
The InChIKey is TWMJQOVKGRPZBU-PZZGCPFNSA-N. The full InChI is InChI=1S/C35H47N11O4/c1-23(20-47-5)21-48-34-32(19-46(41-34)30-10-8-29(9-11-30)44-16-24(2)49-25(3)17-44)40-35-37-13-12-31(39-35)27-6-7-28(15-36)33(14-27)50-26(4)18-45-22-38-42-43-45/h6-7,12-14,19,22-26,29-30H,8-11,16-18,20-21H2,1-5H3,(H,37,39,40)/t23?,24-,25+,26?,29?,30?.
What are the key properties of 4-[2-[[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(3-methoxy-2-methylpropoxy)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile?
4-[2-[[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(3-methoxy-2-methylpropoxy)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile has a molecular weight of 685.83 g/mol, XLogP of 4.66, 14 rotatable bonds, 1 hydrogen bond donors, and 15 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-(3-methoxy-2-methylpropoxy)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile is sourced from PubChem (CID 146445531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).