5-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]pyrimidin-4-yl]-3,3-dimethyl-2H-isoindol-1-one

C23H30FN5O2 — CID 170148298

IUPAC5-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]pyrimidin-4-yl]-3,3-dimethyl-2H-isoindol-1-one
SMILESCOCCNC1CCC(Nc2ncc(F)c(-c3ccc4c(c3)C(C)(C)NC4=O)n2)CC1
InChIInChI=1S/C23H30FN5O2/c1-23(2)18-12-14(4-9-17(18)21(30)29-23)20-19(24)13-26-22(28-20)27-16-7-5-15(6-8-16)25-10-11-31-3/h4,9,12-13,15-16,25H,5-8,10-11H2,1-3H3,(H,29,30)(H,26,27,28)
InChIKeyNXPPICHDIHOSIW-UHFFFAOYSA-N
MW427.52 g/mol
LogP3.22
Rot. Bonds7

About 5-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]pyrimidin-4-yl]-3,3-dimethyl-2H-isoindol-1-one

5-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]pyrimidin-4-yl]-3,3-dimethyl-2H-isoindol-1-one (PubChem CID 170148298) has the molecular formula C23H30FN5O2 and a molecular weight of 427.52 g/mol. Its IUPAC name is 5-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]pyrimidin-4-yl]-3,3-dimethyl-2H-isoindol-1-one.

Molecular Properties

Compound Name5-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]pyrimidin-4-yl]-3,3-dimethyl-2H-isoindol-1-one
PubChem CID170148298
Molecular FormulaC23H30FN5O2
Molecular Weight427.52 g/mol
Exact Mass427.24
IUPAC Name5-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]pyrimidin-4-yl]-3,3-dimethyl-2H-isoindol-1-one
SMILESCOCCNC1CCC(Nc2ncc(F)c(-c3ccc4c(c3)C(C)(C)NC4=O)n2)CC1
InChIInChI=1S/C23H30FN5O2/c1-23(2)18-12-14(4-9-17(18)21(30)29-23)20-19(24)13-26-22(28-20)27-16-7-5-15(6-8-16)25-10-11-31-3/h4,9,12-13,15-16,25H,5-8,10-11H2,1-3H3,(H,29,30)(H,26,27,28)
InChIKeyNXPPICHDIHOSIW-UHFFFAOYSA-N
XLogP3.22
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]pyrimidin-4-yl]-3,3-dimethyl-2H-isoindol-1-one with MolForge

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Related Compounds

2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-(2-phenylpropan-2-yl)ethanamide
CID 129077798
6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-methoxyethyl)-3~{H}-isoindol-1-one
CID 129053136
6-[5-Chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2,3-dihydroisoindol-1-one
CID 129053223
N-tert-butyl-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-methylacetamide
CID 129053289
N-tert-butyl-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetamide
CID 129053305
6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-morpholin-4-ylethyl)-3~{H}-isoindol-1-one
CID 129077836
N-(cyanomethyl)-4-(2-(3-fluoro-4-morpholinophenylamino)pyrimidin-4-yl)benzamide
CID 25059626
N-(cyanomethyl)-2-methyl-4-(2-(4-morpholinophenylamino)pyrimidin-4-yl)benzamide
CID 25062498
N-cyclopropyl-4-methyl-3-(6-oxospiro[7H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopentane]-2-yl)benzamide
CID 44250621
Jak-IN-20
CID 117858429
2-[(4-chloro-3-fluorophenyl)methyl]-6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one
CID 146634732
2-[(3-chloro-4-fluorophenyl)methyl]-6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one
CID 146634734

Frequently Asked Questions

What is the IUPAC name of 5-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]pyrimidin-4-yl]-3,3-dimethyl-2H-isoindol-1-one?
The IUPAC name of 5-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]pyrimidin-4-yl]-3,3-dimethyl-2H-isoindol-1-one (CID 170148298) is 5-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]pyrimidin-4-yl]-3,3-dimethyl-2H-isoindol-1-one.
What is the SMILES notation for 5-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]pyrimidin-4-yl]-3,3-dimethyl-2H-isoindol-1-one?
The canonical SMILES for 5-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]pyrimidin-4-yl]-3,3-dimethyl-2H-isoindol-1-one is COCCNC1CCC(Nc2ncc(F)c(-c3ccc4c(c3)C(C)(C)NC4=O)n2)CC1.
What is the InChIKey of 5-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]pyrimidin-4-yl]-3,3-dimethyl-2H-isoindol-1-one?
The InChIKey is NXPPICHDIHOSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN5O2/c1-23(2)18-12-14(4-9-17(18)21(30)29-23)20-19(24)13-26-22(28-20)27-16-7-5-15(6-8-16)25-10-11-31-3/h4,9,12-13,15-16,25H,5-8,10-11H2,1-3H3,(H,29,30)(H,26,27,28).
What are the key properties of 5-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]pyrimidin-4-yl]-3,3-dimethyl-2H-isoindol-1-one?
5-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]pyrimidin-4-yl]-3,3-dimethyl-2H-isoindol-1-one has a molecular weight of 427.52 g/mol, XLogP of 3.22, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]pyrimidin-4-yl]-3,3-dimethyl-2H-isoindol-1-one is sourced from PubChem (CID 170148298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).