N-[2-[(1S,3R)-3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]cyclohexyl]-3-oxo-1H-isoindol-5-yl]prop-2-enamide

C28H29N5O3 — CID 168827302

IUPACN-[2-[(1S,3R)-3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]cyclohexyl]-3-oxo-1H-isoindol-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(c1)C(=O)N([C@H]1CCC[C@@H](Nc3ncc(-c4ccc(OC)cc4)cn3)C1)C2
InChIInChI=1S/C28H29N5O3/c1-3-26(34)31-22-10-7-19-17-33(27(35)25(19)14-22)23-6-4-5-21(13-23)32-28-29-15-20(16-30-28)18-8-11-24(36-2)12-9-18/h3,7-12,14-16,21,23H,1,4-6,13,17H2,2H3,(H,31,34)(H,29,30,32)/t21-,23+/m1/s1
InChIKeyMGCCURLAZQLQCN-GGAORHGYSA-N
MW483.57 g/mol
LogP4.66
Rot. Bonds7

About N-[2-[(1S,3R)-3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]cyclohexyl]-3-oxo-1H-isoindol-5-yl]prop-2-enamide

N-[2-[(1S,3R)-3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]cyclohexyl]-3-oxo-1H-isoindol-5-yl]prop-2-enamide (PubChem CID 168827302) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is N-[2-[(1S,3R)-3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]cyclohexyl]-3-oxo-1H-isoindol-5-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[(1S,3R)-3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]cyclohexyl]-3-oxo-1H-isoindol-5-yl]prop-2-enamide
PubChem CID168827302
Molecular FormulaC28H29N5O3
Molecular Weight483.57 g/mol
Exact Mass483.23
IUPAC NameN-[2-[(1S,3R)-3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]cyclohexyl]-3-oxo-1H-isoindol-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(c1)C(=O)N([C@H]1CCC[C@@H](Nc3ncc(-c4ccc(OC)cc4)cn3)C1)C2
InChIInChI=1S/C28H29N5O3/c1-3-26(34)31-22-10-7-19-17-33(27(35)25(19)14-22)23-6-4-5-21(13-23)32-28-29-15-20(16-30-28)18-8-11-24(36-2)12-9-18/h3,7-12,14-16,21,23H,1,4-6,13,17H2,2H3,(H,31,34)(H,29,30,32)/t21-,23+/m1/s1
InChIKeyMGCCURLAZQLQCN-GGAORHGYSA-N
XLogP4.66
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-[(1S,3R)-3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]cyclohexyl]-3-oxo-1H-isoindol-5-yl]prop-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-cyano-4-methoxypyrimidin-2-yl)amino]cyclohexyl]-3-oxo-1H-isoindol-5-yl]-N-methylprop-2-enamide
CID 168827232
tert-butyl N-[(1R,3S)-3-[5-(methylamino)-3-oxo-1H-isoindol-2-yl]cyclohexyl]carbamate
CID 168827102
N-(azetidin-3-yl)-5-(4-methoxyphenyl)pyrimidin-2-amine
CID 116974653
6-amino-2-[(1S,3R)-3-[(5-isocyano-4-morpholin-4-ylpyrimidin-2-yl)amino]cyclohexyl]-3H-isoindol-1-one
CID 168827122
methyl 3-[5-[4-[(3-chlorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylate
CID 67307651
N-[2-[(1S,3R)-3-[(5-cyanopyrimidin-2-yl)amino]cyclohexyl]-1-methylbenzimidazol-5-yl]prop-2-enamide
CID 168827111
methyl 3-[5-[4-(3-chloroanilino)phenyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylate
CID 67313278
CID 143432597
CID 143432597
3-[5-[4-(4-chloroanilino)phenyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylic acid
CID 67313895
N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-[(1-methylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide
CID 86292907
3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-N-(1H-pyrazol-4-yl)-1H-isoindole-5-carboxamide
CID 134492508

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S,3R)-3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]cyclohexyl]-3-oxo-1H-isoindol-5-yl]prop-2-enamide?
The IUPAC name of N-[2-[(1S,3R)-3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]cyclohexyl]-3-oxo-1H-isoindol-5-yl]prop-2-enamide (CID 168827302) is N-[2-[(1S,3R)-3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]cyclohexyl]-3-oxo-1H-isoindol-5-yl]prop-2-enamide.
What is the SMILES notation for N-[2-[(1S,3R)-3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]cyclohexyl]-3-oxo-1H-isoindol-5-yl]prop-2-enamide?
The canonical SMILES for N-[2-[(1S,3R)-3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]cyclohexyl]-3-oxo-1H-isoindol-5-yl]prop-2-enamide is C=CC(=O)Nc1ccc2c(c1)C(=O)N([C@H]1CCC[C@@H](Nc3ncc(-c4ccc(OC)cc4)cn3)C1)C2.
What is the InChIKey of N-[2-[(1S,3R)-3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]cyclohexyl]-3-oxo-1H-isoindol-5-yl]prop-2-enamide?
The InChIKey is MGCCURLAZQLQCN-GGAORHGYSA-N. The full InChI is InChI=1S/C28H29N5O3/c1-3-26(34)31-22-10-7-19-17-33(27(35)25(19)14-22)23-6-4-5-21(13-23)32-28-29-15-20(16-30-28)18-8-11-24(36-2)12-9-18/h3,7-12,14-16,21,23H,1,4-6,13,17H2,2H3,(H,31,34)(H,29,30,32)/t21-,23+/m1/s1.
What are the key properties of N-[2-[(1S,3R)-3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]cyclohexyl]-3-oxo-1H-isoindol-5-yl]prop-2-enamide?
N-[2-[(1S,3R)-3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]cyclohexyl]-3-oxo-1H-isoindol-5-yl]prop-2-enamide has a molecular weight of 483.57 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1S,3R)-3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]cyclohexyl]-3-oxo-1H-isoindol-5-yl]prop-2-enamide is sourced from PubChem (CID 168827302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).