4-[2-[[3-(3-methoxypropoxy)-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]benzonitrile

C28H35N7O3 — CID 175916836

IUPAC4-[2-[[3-(3-methoxypropoxy)-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]benzonitrile
SMILESCOCCCOc1nn(C2CCC(N3CCOCC3)CC2)cc1Nc1ncc(-c2ccc(C#N)cc2)cn1
InChIInChI=1S/C28H35N7O3/c1-36-13-2-14-38-27-26(32-28-30-18-23(19-31-28)22-5-3-21(17-29)4-6-22)20-35(33-27)25-9-7-24(8-10-25)34-11-15-37-16-12-34/h3-6,18-20,24-25H,2,7-16H2,1H3,(H,30,31,32)
InChIKeyNPANMLKDGHOHTO-UHFFFAOYSA-N
MW517.63 g/mol
LogP4.19
Rot. Bonds10

About 4-[2-[[3-(3-methoxypropoxy)-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]benzonitrile

4-[2-[[3-(3-methoxypropoxy)-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]benzonitrile (PubChem CID 175916836) has the molecular formula C28H35N7O3 and a molecular weight of 517.63 g/mol. Its IUPAC name is 4-[2-[[3-(3-methoxypropoxy)-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[[3-(3-methoxypropoxy)-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]benzonitrile
PubChem CID175916836
Molecular FormulaC28H35N7O3
Molecular Weight517.63 g/mol
Exact Mass517.28
IUPAC Name4-[2-[[3-(3-methoxypropoxy)-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]benzonitrile
SMILESCOCCCOc1nn(C2CCC(N3CCOCC3)CC2)cc1Nc1ncc(-c2ccc(C#N)cc2)cn1
InChIInChI=1S/C28H35N7O3/c1-36-13-2-14-38-27-26(32-28-30-18-23(19-31-28)22-5-3-21(17-29)4-6-22)20-35(33-27)25-9-7-24(8-10-25)34-11-15-37-16-12-34/h3-6,18-20,24-25H,2,7-16H2,1H3,(H,30,31,32)
InChIKeyNPANMLKDGHOHTO-UHFFFAOYSA-N
XLogP4.19
TPSA110.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-[3-(3-methoxypropoxy)-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]pyrimidin-2-amine
CID 175606593
4-[2-[[1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-[3-(2,2,2-trifluoroethoxy)propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]benzonitrile
CID 175714040
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
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
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
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-[[3-[2-(2,2-difluoroethoxy)ethoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile
CID 146445991
4-[2-[[3-[2-(1-hydroxycyclobutyl)ethoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile
CID 146445652
4-[2-[[1-(4-morpholin-4-ylcyclohexyl)-3-[2-(2,2,2-trifluoroethoxy)ethoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile
CID 153467208
4-[2-[[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(1S)-1-(1,2,4-triazol-1-yl)propoxy]benzonitrile
CID 175714045
5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[3-[3-(difluoromethoxy)propoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]pyrimidin-2-amine
CID 146445620

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-(3-methoxypropoxy)-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]benzonitrile?
The IUPAC name of 4-[2-[[3-(3-methoxypropoxy)-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]benzonitrile (CID 175916836) is 4-[2-[[3-(3-methoxypropoxy)-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]benzonitrile.
What is the SMILES notation for 4-[2-[[3-(3-methoxypropoxy)-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]benzonitrile?
The canonical SMILES for 4-[2-[[3-(3-methoxypropoxy)-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]benzonitrile is COCCCOc1nn(C2CCC(N3CCOCC3)CC2)cc1Nc1ncc(-c2ccc(C#N)cc2)cn1.
What is the InChIKey of 4-[2-[[3-(3-methoxypropoxy)-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]benzonitrile?
The InChIKey is NPANMLKDGHOHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O3/c1-36-13-2-14-38-27-26(32-28-30-18-23(19-31-28)22-5-3-21(17-29)4-6-22)20-35(33-27)25-9-7-24(8-10-25)34-11-15-37-16-12-34/h3-6,18-20,24-25H,2,7-16H2,1H3,(H,30,31,32).
What are the key properties of 4-[2-[[3-(3-methoxypropoxy)-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]benzonitrile?
4-[2-[[3-(3-methoxypropoxy)-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]benzonitrile has a molecular weight of 517.63 g/mol, XLogP of 4.19, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3-(3-methoxypropoxy)-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]benzonitrile is sourced from PubChem (CID 175916836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).