N-[2-[(1S,3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]cyclohexyl]-3-oxo-1H-isoindol-5-yl]-N-methylprop-2-enamide

C24H26N6O3 — CID 168827232

IUPACN-[2-[(1S,3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]cyclohexyl]-3-oxo-1H-isoindol-5-yl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)c1ccc2c(c1)C(=O)N([C@H]1CCC[C@@H](Nc3ncc(C#N)c(OC)n3)C1)C2
InChIInChI=1S/C24H26N6O3/c1-4-21(31)29(2)18-9-8-15-14-30(23(32)20(15)11-18)19-7-5-6-17(10-19)27-24-26-13-16(12-25)22(28-24)33-3/h4,8-9,11,13,17,19H,1,5-7,10,14H2,2-3H3,(H,26,27,28)/t17-,19+/m1/s1
InChIKeyFANGTNZJZAXUKE-MJGOQNOKSA-N
MW446.51 g/mol
LogP2.88
Rot. Bonds6

About N-[2-[(1S,3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]cyclohexyl]-3-oxo-1H-isoindol-5-yl]-N-methylprop-2-enamide

N-[2-[(1S,3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]cyclohexyl]-3-oxo-1H-isoindol-5-yl]-N-methylprop-2-enamide (PubChem CID 168827232) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is N-[2-[(1S,3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]cyclohexyl]-3-oxo-1H-isoindol-5-yl]-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-[2-[(1S,3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]cyclohexyl]-3-oxo-1H-isoindol-5-yl]-N-methylprop-2-enamide
PubChem CID168827232
Molecular FormulaC24H26N6O3
Molecular Weight446.51 g/mol
Exact Mass446.21
IUPAC NameN-[2-[(1S,3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]cyclohexyl]-3-oxo-1H-isoindol-5-yl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)c1ccc2c(c1)C(=O)N([C@H]1CCC[C@@H](Nc3ncc(C#N)c(OC)n3)C1)C2
InChIInChI=1S/C24H26N6O3/c1-4-21(31)29(2)18-9-8-15-14-30(23(32)20(15)11-18)19-7-5-6-17(10-19)27-24-26-13-16(12-25)22(28-24)33-3/h4,8-9,11,13,17,19H,1,5-7,10,14H2,2-3H3,(H,26,27,28)/t17-,19+/m1/s1
InChIKeyFANGTNZJZAXUKE-MJGOQNOKSA-N
XLogP2.88
TPSA111.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[2-[(1S,3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]cyclohexyl]-3-oxo-1H-isoindol-5-yl]-N-methylprop-2-enamide with MolForge

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Related Compounds

N-[2-[(1S,3R)-3-[(5-cyano-4-morpholin-4-ylpyrimidin-2-yl)amino]cyclohexyl]-3-oxo-1H-isoindol-5-yl]prop-2-enamide
CID 168826977
N-[2-[(1S,3R)-3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]cyclohexyl]-3-oxo-1H-isoindol-5-yl]prop-2-enamide
CID 168827302
(3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carboxylic acid
CID 175107921
N-[2-[(3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]-1,3-benzothiazol-5-yl]prop-2-enamide
CID 168827272
4-methoxy-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile;2,2,2-trifluoroacetic acid
CID 172726337
4-methoxy-2-[[(1R,3S)-3-(1-methyl-5-nitrobenzimidazol-2-yl)cyclohexyl]amino]pyrimidine-5-carbonitrile
CID 168827257
tert-butyl N-[(1R,3S)-3-[5-(methylamino)-3-oxo-1H-isoindol-2-yl]cyclohexyl]carbamate
CID 168827102
tert-butyl N-[(1R,3S)-3-(5-nitro-3-oxo-1H-isoindol-2-yl)cyclohexyl]carbamate
CID 168799328
N-[6-[(3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]-1-methylpyrazolo[4,3-c]pyridin-3-yl]prop-2-enamide
CID 168827414
6-amino-2-[(1S,3R)-3-[(5-isocyano-4-morpholin-4-ylpyrimidin-2-yl)amino]cyclohexyl]-3H-isoindol-1-one
CID 168827122
N-[4-[(3R)-3-[(5-ethynyl-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 153314025
6-(3-aminopiperidin-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
CID 134413589

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S,3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]cyclohexyl]-3-oxo-1H-isoindol-5-yl]-N-methylprop-2-enamide?
The IUPAC name of N-[2-[(1S,3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]cyclohexyl]-3-oxo-1H-isoindol-5-yl]-N-methylprop-2-enamide (CID 168827232) is N-[2-[(1S,3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]cyclohexyl]-3-oxo-1H-isoindol-5-yl]-N-methylprop-2-enamide.
What is the SMILES notation for N-[2-[(1S,3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]cyclohexyl]-3-oxo-1H-isoindol-5-yl]-N-methylprop-2-enamide?
The canonical SMILES for N-[2-[(1S,3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]cyclohexyl]-3-oxo-1H-isoindol-5-yl]-N-methylprop-2-enamide is C=CC(=O)N(C)c1ccc2c(c1)C(=O)N([C@H]1CCC[C@@H](Nc3ncc(C#N)c(OC)n3)C1)C2.
What is the InChIKey of N-[2-[(1S,3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]cyclohexyl]-3-oxo-1H-isoindol-5-yl]-N-methylprop-2-enamide?
The InChIKey is FANGTNZJZAXUKE-MJGOQNOKSA-N. The full InChI is InChI=1S/C24H26N6O3/c1-4-21(31)29(2)18-9-8-15-14-30(23(32)20(15)11-18)19-7-5-6-17(10-19)27-24-26-13-16(12-25)22(28-24)33-3/h4,8-9,11,13,17,19H,1,5-7,10,14H2,2-3H3,(H,26,27,28)/t17-,19+/m1/s1.
What are the key properties of N-[2-[(1S,3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]cyclohexyl]-3-oxo-1H-isoindol-5-yl]-N-methylprop-2-enamide?
N-[2-[(1S,3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]cyclohexyl]-3-oxo-1H-isoindol-5-yl]-N-methylprop-2-enamide has a molecular weight of 446.51 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1S,3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]cyclohexyl]-3-oxo-1H-isoindol-5-yl]-N-methylprop-2-enamide is sourced from PubChem (CID 168827232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).