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

C26H29N7O3 — CID 168826977

IUPACN-[2-[(1S,3R)-3-[(5-cyano-4-morpholin-4-ylpyrimidin-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(C#N)c(N4CCOCC4)n3)C1)C2
InChIInChI=1S/C26H29N7O3/c1-2-23(34)29-20-7-6-17-16-33(25(35)22(17)13-20)21-5-3-4-19(12-21)30-26-28-15-18(14-27)24(31-26)32-8-10-36-11-9-32/h2,6-7,13,15,19,21H,1,3-5,8-12,16H2,(H,29,34)(H,28,30,31)/t19-,21+/m1/s1
InChIKeyNGGOFXMXBSKDAU-CTNGQTDRSA-N
MW487.56 g/mol
LogP2.69
Rot. Bonds6

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

N-[2-[(1S,3R)-3-[(5-cyano-4-morpholin-4-ylpyrimidin-2-yl)amino]cyclohexyl]-3-oxo-1H-isoindol-5-yl]prop-2-enamide (PubChem CID 168826977) has the molecular formula C26H29N7O3 and a molecular weight of 487.56 g/mol. Its IUPAC name is N-[2-[(1S,3R)-3-[(5-cyano-4-morpholin-4-ylpyrimidin-2-yl)amino]cyclohexyl]-3-oxo-1H-isoindol-5-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[(1S,3R)-3-[(5-cyano-4-morpholin-4-ylpyrimidin-2-yl)amino]cyclohexyl]-3-oxo-1H-isoindol-5-yl]prop-2-enamide
PubChem CID168826977
Molecular FormulaC26H29N7O3
Molecular Weight487.56 g/mol
Exact Mass487.23
IUPAC NameN-[2-[(1S,3R)-3-[(5-cyano-4-morpholin-4-ylpyrimidin-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(C#N)c(N4CCOCC4)n3)C1)C2
InChIInChI=1S/C26H29N7O3/c1-2-23(34)29-20-7-6-17-16-33(25(35)22(17)13-20)21-5-3-4-19(12-21)30-26-28-15-18(14-27)24(31-26)32-8-10-36-11-9-32/h2,6-7,13,15,19,21H,1,3-5,8-12,16H2,(H,29,34)(H,28,30,31)/t19-,21+/m1/s1
InChIKeyNGGOFXMXBSKDAU-CTNGQTDRSA-N
XLogP2.69
TPSA123.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[(1S,3R)-3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]cyclohexyl]-3-oxo-1H-isoindol-5-yl]prop-2-enamide
CID 168827302
6-amino-2-[(1S,3R)-3-[(5-isocyano-4-morpholin-4-ylpyrimidin-2-yl)amino]cyclohexyl]-3H-isoindol-1-one
CID 168827122
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
N-[3-[5-cyano-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-4-fluorophenyl]prop-2-enamide
CID 123294983
N-[3-[5-anilino-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-4-cyanophenyl]prop-2-enamide
CID 118361758
N-[3-[5-cyano-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 123854016
N-[2-[(3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]-1,3-benzothiazol-5-yl]prop-2-enamide
CID 168827272
N-[2-[[5-cyano-4-(cyclobutylamino)pyrimidin-2-yl]amino]-5-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 146281722
N-[2-[(1S,3R)-3-[(5-cyanopyrimidin-2-yl)amino]cyclohexyl]-1-methylbenzimidazol-5-yl]prop-2-enamide
CID 168827111
N-[4-[3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 153314247
N-[3-[5-cyano-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]prop-2-enamide
CID 118361419
4-(4-hydroxyazepan-1-yl)-2-(morpholin-4-ylamino)pyrimidine-5-carbonitrile
CID 166857102

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S,3R)-3-[(5-cyano-4-morpholin-4-ylpyrimidin-2-yl)amino]cyclohexyl]-3-oxo-1H-isoindol-5-yl]prop-2-enamide?
The IUPAC name of 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) is N-[2-[(1S,3R)-3-[(5-cyano-4-morpholin-4-ylpyrimidin-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-cyano-4-morpholin-4-ylpyrimidin-2-yl)amino]cyclohexyl]-3-oxo-1H-isoindol-5-yl]prop-2-enamide?
The canonical SMILES for N-[2-[(1S,3R)-3-[(5-cyano-4-morpholin-4-ylpyrimidin-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(C#N)c(N4CCOCC4)n3)C1)C2.
What is the InChIKey of N-[2-[(1S,3R)-3-[(5-cyano-4-morpholin-4-ylpyrimidin-2-yl)amino]cyclohexyl]-3-oxo-1H-isoindol-5-yl]prop-2-enamide?
The InChIKey is NGGOFXMXBSKDAU-CTNGQTDRSA-N. The full InChI is InChI=1S/C26H29N7O3/c1-2-23(34)29-20-7-6-17-16-33(25(35)22(17)13-20)21-5-3-4-19(12-21)30-26-28-15-18(14-27)24(31-26)32-8-10-36-11-9-32/h2,6-7,13,15,19,21H,1,3-5,8-12,16H2,(H,29,34)(H,28,30,31)/t19-,21+/m1/s1.
What are the key properties of N-[2-[(1S,3R)-3-[(5-cyano-4-morpholin-4-ylpyrimidin-2-yl)amino]cyclohexyl]-3-oxo-1H-isoindol-5-yl]prop-2-enamide?
N-[2-[(1S,3R)-3-[(5-cyano-4-morpholin-4-ylpyrimidin-2-yl)amino]cyclohexyl]-3-oxo-1H-isoindol-5-yl]prop-2-enamide has a molecular weight of 487.56 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1S,3R)-3-[(5-cyano-4-morpholin-4-ylpyrimidin-2-yl)amino]cyclohexyl]-3-oxo-1H-isoindol-5-yl]prop-2-enamide is sourced from PubChem (CID 168826977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).