N-[3-[6-cyano-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide

C24H22N6O2 — CID 118361399

IUPACN-[3-[6-cyano-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cc(C#N)nc(Nc3cccc(N4CCOCC4)c3)n2)c1
InChIInChI=1S/C24H22N6O2/c1-2-23(31)26-18-6-3-5-17(13-18)22-15-20(16-25)28-24(29-22)27-19-7-4-8-21(14-19)30-9-11-32-12-10-30/h2-8,13-15H,1,9-12H2,(H,26,31)(H,27,28,29)
InChIKeyXVZIZPFWGUYTCB-UHFFFAOYSA-N
MW426.48 g/mol
LogP3.72
Rot. Bonds6

About N-[3-[6-cyano-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide

N-[3-[6-cyano-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide (PubChem CID 118361399) has the molecular formula C24H22N6O2 and a molecular weight of 426.48 g/mol. Its IUPAC name is N-[3-[6-cyano-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[6-cyano-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
PubChem CID118361399
Molecular FormulaC24H22N6O2
Molecular Weight426.48 g/mol
Exact Mass426.18
IUPAC NameN-[3-[6-cyano-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cc(C#N)nc(Nc3cccc(N4CCOCC4)c3)n2)c1
InChIInChI=1S/C24H22N6O2/c1-2-23(31)26-18-6-3-5-17(13-18)22-15-20(16-25)28-24(29-22)27-19-7-4-8-21(14-19)30-9-11-32-12-10-30/h2-8,13-15H,1,9-12H2,(H,26,31)(H,27,28,29)
InChIKeyXVZIZPFWGUYTCB-UHFFFAOYSA-N
XLogP3.72
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 53.72
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-[3-[6-fluoro-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361655
N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 162658060
N-[3-[5-anilino-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361754
N-[3-cyano-5-[5-fluoro-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361728
N-[3-[3-(3-fluoroanilino)-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361623
N-[3-[5-anilino-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-4-cyanophenyl]prop-2-enamide
CID 118361758
N-[3-[5-cyano-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-4-fluorophenyl]prop-2-enamide
CID 123294983
N-[3-[5-cyano-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]prop-2-enamide
CID 123407762
N-[3-[2-[3-(4-methylpiperazin-1-yl)anilino]-6-(trifluoromethoxy)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361564
N-[3-[5-cyano-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 123854016
N-[4-chloro-3-[2-(3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361394
N-[5-[5-anilino-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide
CID 118361590

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-cyano-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[6-cyano-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide (CID 118361399) is N-[3-[6-cyano-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[6-cyano-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[6-cyano-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2cc(C#N)nc(Nc3cccc(N4CCOCC4)c3)n2)c1.
What is the InChIKey of N-[3-[6-cyano-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide?
The InChIKey is XVZIZPFWGUYTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O2/c1-2-23(31)26-18-6-3-5-17(13-18)22-15-20(16-25)28-24(29-22)27-19-7-4-8-21(14-19)30-9-11-32-12-10-30/h2-8,13-15H,1,9-12H2,(H,26,31)(H,27,28,29).
What are the key properties of N-[3-[6-cyano-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide?
N-[3-[6-cyano-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide has a molecular weight of 426.48 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-cyano-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 118361399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).