N-[4-[3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide

C23H28N6O3 — CID 153314247

IUPACN-[4-[3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CCCC(Nc3nccc(N4CCOCC4)n3)C2)cc1
InChIInChI=1S/C23H28N6O3/c1-2-21(30)25-18-7-5-17(6-8-18)22(31)29-11-3-4-19(16-29)26-23-24-10-9-20(27-23)28-12-14-32-15-13-28/h2,5-10,19H,1,3-4,11-16H2,(H,25,30)(H,24,26,27)
InChIKeyRDFMFNHIFPYIBQ-UHFFFAOYSA-N
MW436.52 g/mol
LogP2.15
Rot. Bonds6

About N-[4-[3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide

N-[4-[3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 153314247) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is N-[4-[3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
PubChem CID153314247
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC NameN-[4-[3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CCCC(Nc3nccc(N4CCOCC4)n3)C2)cc1
InChIInChI=1S/C23H28N6O3/c1-2-21(30)25-18-7-5-17(6-8-18)22(31)29-11-3-4-19(16-29)26-23-24-10-9-20(27-23)28-12-14-32-15-13-28/h2,5-10,19H,1,3-4,11-16H2,(H,25,30)(H,24,26,27)
InChIKeyRDFMFNHIFPYIBQ-UHFFFAOYSA-N
XLogP2.15
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(3R)-3-(quinazolin-2-ylamino)piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 147721568
N-[4-[(3R)-3-[[5-morpholin-4-yl-6-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 168799387
(3-anilinopiperidin-1-yl)-(4-morpholin-4-ylphenyl)methanone
CID 24792021
N-[4-[3-[(5-chloro-4-ethoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 153314257
N-[4-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazine-1-carbonyl]phenyl]prop-2-enamide
CID 166403525
[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-(4-methylphenyl)methanone
CID 66903151
N-[4-[(3R)-3-[(5-ethynyl-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 153314025
N-[4-[(3R)-3-[(5-methyl-2-pyridinyl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 152523570
[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 66904664
N-(6-morpholin-4-yl-3-pyridinyl)prop-2-enamide
CID 43699902
N-[4-[(3R)-3-[[5-(cyclohexylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 160860540
N-[4-[3-[[5-(pyrimidin-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 137358385

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide (CID 153314247) is N-[4-[3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(=O)N2CCCC(Nc3nccc(N4CCOCC4)n3)C2)cc1.
What is the InChIKey of N-[4-[3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?
The InChIKey is RDFMFNHIFPYIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-2-21(30)25-18-7-5-17(6-8-18)22(31)29-11-3-4-19(16-29)26-23-24-10-9-20(27-23)28-12-14-32-15-13-28/h2,5-10,19H,1,3-4,11-16H2,(H,25,30)(H,24,26,27).
What are the key properties of N-[4-[3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?
N-[4-[3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide has a molecular weight of 436.52 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 153314247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).