2-methoxy-4-[2-[2-methoxy-5-(4-morpholin-4-ylcyclohexyl)anilino]pyrimidin-5-yl]benzonitrile

C29H33N5O3 — CID 166882340

IUPAC2-methoxy-4-[2-[2-methoxy-5-(4-morpholin-4-ylcyclohexyl)anilino]pyrimidin-5-yl]benzonitrile
SMILESCOc1cc(-c2cnc(Nc3cc(C4CCC(N5CCOCC5)CC4)ccc3OC)nc2)ccc1C#N
InChIInChI=1S/C29H33N5O3/c1-35-27-10-7-21(20-5-8-25(9-6-20)34-11-13-37-14-12-34)15-26(27)33-29-31-18-24(19-32-29)22-3-4-23(17-30)28(16-22)36-2/h3-4,7,10,15-16,18-20,25H,5-6,8-9,11-14H2,1-2H3,(H,31,32,33)
InChIKeyHOMXZVZXENEEHH-UHFFFAOYSA-N
MW499.62 g/mol
LogP5.13
Rot. Bonds7

About 2-methoxy-4-[2-[2-methoxy-5-(4-morpholin-4-ylcyclohexyl)anilino]pyrimidin-5-yl]benzonitrile

2-methoxy-4-[2-[2-methoxy-5-(4-morpholin-4-ylcyclohexyl)anilino]pyrimidin-5-yl]benzonitrile (PubChem CID 166882340) has the molecular formula C29H33N5O3 and a molecular weight of 499.62 g/mol. Its IUPAC name is 2-methoxy-4-[2-[2-methoxy-5-(4-morpholin-4-ylcyclohexyl)anilino]pyrimidin-5-yl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-4-[2-[2-methoxy-5-(4-morpholin-4-ylcyclohexyl)anilino]pyrimidin-5-yl]benzonitrile
PubChem CID166882340
Molecular FormulaC29H33N5O3
Molecular Weight499.62 g/mol
Exact Mass499.26
IUPAC Name2-methoxy-4-[2-[2-methoxy-5-(4-morpholin-4-ylcyclohexyl)anilino]pyrimidin-5-yl]benzonitrile
SMILESCOc1cc(-c2cnc(Nc3cc(C4CCC(N5CCOCC5)CC4)ccc3OC)nc2)ccc1C#N
InChIInChI=1S/C29H33N5O3/c1-35-27-10-7-21(20-5-8-25(9-6-20)34-11-13-37-14-12-34)15-26(27)33-29-31-18-24(19-32-29)22-3-4-23(17-30)28(16-22)36-2/h3-4,7,10,15-16,18-20,25H,5-6,8-9,11-14H2,1-2H3,(H,31,32,33)
InChIKeyHOMXZVZXENEEHH-UHFFFAOYSA-N
XLogP5.13
TPSA92.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.62
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(2S)-1-(difluoromethoxy)propan-2-yl]oxy-4-[2-[2-methoxy-5-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]benzonitrile
CID 158209956
2-methoxy-4-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]benzonitrile
CID 155008944
4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[1-(1H-1,2,4-triazol-5-yloxy)propan-2-yloxy]benzonitrile
CID 146305451
4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-(2-pyrazol-1-ylethoxy)benzonitrile
CID 142442198
4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[(2S)-1-(3-oxomorpholin-4-yl)propan-2-yl]oxybenzonitrile;sulfane
CID 163969408
4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[(2S)-1-(triazol-1-yl)propan-2-yl]oxybenzonitrile
CID 146304886
N-[3-[2-cyano-5-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]phenoxy]butyl]acetamide
CID 146305403
4-[2-[2-methoxy-4-[4-(oxan-4-yl)piperazin-1-yl]anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile
CID 146305339
4-[2-[[3-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile
CID 146446668
2-methoxy-4-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]pyrimidin-5-yl]benzonitrile
CID 166882329
4-[2-[[1-(4-morpholin-4-ylcyclohexyl)-3-(3-propan-2-yloxypropoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile
CID 166761589
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

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[2-[2-methoxy-5-(4-morpholin-4-ylcyclohexyl)anilino]pyrimidin-5-yl]benzonitrile?
The IUPAC name of 2-methoxy-4-[2-[2-methoxy-5-(4-morpholin-4-ylcyclohexyl)anilino]pyrimidin-5-yl]benzonitrile (CID 166882340) is 2-methoxy-4-[2-[2-methoxy-5-(4-morpholin-4-ylcyclohexyl)anilino]pyrimidin-5-yl]benzonitrile.
What is the SMILES notation for 2-methoxy-4-[2-[2-methoxy-5-(4-morpholin-4-ylcyclohexyl)anilino]pyrimidin-5-yl]benzonitrile?
The canonical SMILES for 2-methoxy-4-[2-[2-methoxy-5-(4-morpholin-4-ylcyclohexyl)anilino]pyrimidin-5-yl]benzonitrile is COc1cc(-c2cnc(Nc3cc(C4CCC(N5CCOCC5)CC4)ccc3OC)nc2)ccc1C#N.
What is the InChIKey of 2-methoxy-4-[2-[2-methoxy-5-(4-morpholin-4-ylcyclohexyl)anilino]pyrimidin-5-yl]benzonitrile?
The InChIKey is HOMXZVZXENEEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3/c1-35-27-10-7-21(20-5-8-25(9-6-20)34-11-13-37-14-12-34)15-26(27)33-29-31-18-24(19-32-29)22-3-4-23(17-30)28(16-22)36-2/h3-4,7,10,15-16,18-20,25H,5-6,8-9,11-14H2,1-2H3,(H,31,32,33).
What are the key properties of 2-methoxy-4-[2-[2-methoxy-5-(4-morpholin-4-ylcyclohexyl)anilino]pyrimidin-5-yl]benzonitrile?
2-methoxy-4-[2-[2-methoxy-5-(4-morpholin-4-ylcyclohexyl)anilino]pyrimidin-5-yl]benzonitrile has a molecular weight of 499.62 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[2-[2-methoxy-5-(4-morpholin-4-ylcyclohexyl)anilino]pyrimidin-5-yl]benzonitrile is sourced from PubChem (CID 166882340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).