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

C20H23N5O3 — CID 153314083

IUPACN-[4-[(3R)-3-[(4-methoxypyrimidin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3nccc(OC)n3)C2)cc1
InChIInChI=1S/C20H23N5O3/c1-3-17(26)22-15-8-6-14(7-9-15)19(27)25-12-4-5-16(13-25)23-20-21-11-10-18(24-20)28-2/h3,6-11,16H,1,4-5,12-13H2,2H3,(H,22,26)(H,21,23,24)/t16-/m1/s1
InChIKeyUKNYDBPRXZIRDF-MRXNPFEDSA-N
MW381.44 g/mol
LogP2.33
Rot. Bonds6

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

N-[4-[(3R)-3-[(4-methoxypyrimidin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 153314083) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is N-[4-[(3R)-3-[(4-methoxypyrimidin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[(3R)-3-[(4-methoxypyrimidin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
PubChem CID153314083
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC NameN-[4-[(3R)-3-[(4-methoxypyrimidin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3nccc(OC)n3)C2)cc1
InChIInChI=1S/C20H23N5O3/c1-3-17(26)22-15-8-6-14(7-9-15)19(27)25-12-4-5-16(13-25)23-20-21-11-10-18(24-20)28-2/h3,6-11,16H,1,4-5,12-13H2,2H3,(H,22,26)(H,21,23,24)/t16-/m1/s1
InChIKeyUKNYDBPRXZIRDF-MRXNPFEDSA-N
XLogP2.33
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-((4-((4-Methoxypyridin-2-yl)amino)piperidin-1-yl)carbonyl)benzonitrile
CID 9797857
N-{5-[2-(Methylamino)pyrimidin-4-Yl]-2-Oxo-1,2-Dihydropyridin-3-Yl}-4-(Piperidin-1-Yl)benzamide
CID 52936531
4-({4-[(1S,4S)-5-(cyanoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl}amino)-N-ethylbenzamide
CID 134812674
[4-(4-Methoxy-pyridin-2-ylamino)-piperidin-1-yl]-phenyl-methanone
CID 11426929
N-(2-aminophenyl)-4-[[(4,6-dimethoxypyrimidin-2-yl)amino]methyl]benzamide
CID 20786069
N-(2-aminophenyl)-4-[[(6-methoxypyrimidin-4-yl)amino]methyl]benzamide
CID 22478730
3-(4-(Piperidin-1-yl)benzoylamino)-5-(6-(methylamino)pyrimidin-4-yl)-(1H)-pyridin-2-one
CID 52936532
N-[3-[[5-cyclopropyl-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 59225411
[3-[6-[(4-Methoxy-2-pyridinyl)amino]-2-methylpyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
CID 118725469
N-[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]-N-methyl-7-oxo-6-prop-2-enyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
CID 121338401
US10894788, Example 138
CID 153314133
(3-Chloro-4-fluorophenyl)-[4-fluoro-4-[[(4-methoxypyrimidin-2-yl)methylamino]methyl]piperidin-1-yl]methanone
CID 23626164

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-3-[(4-methoxypyrimidin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[(3R)-3-[(4-methoxypyrimidin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide (CID 153314083) is N-[4-[(3R)-3-[(4-methoxypyrimidin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[(3R)-3-[(4-methoxypyrimidin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[(3R)-3-[(4-methoxypyrimidin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3nccc(OC)n3)C2)cc1.
What is the InChIKey of N-[4-[(3R)-3-[(4-methoxypyrimidin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?
The InChIKey is UKNYDBPRXZIRDF-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-3-17(26)22-15-8-6-14(7-9-15)19(27)25-12-4-5-16(13-25)23-20-21-11-10-18(24-20)28-2/h3,6-11,16H,1,4-5,12-13H2,2H3,(H,22,26)(H,21,23,24)/t16-/m1/s1.
What are the key properties of N-[4-[(3R)-3-[(4-methoxypyrimidin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?
N-[4-[(3R)-3-[(4-methoxypyrimidin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide has a molecular weight of 381.44 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R)-3-[(4-methoxypyrimidin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 153314083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).