N-[3-[5-cyano-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]prop-2-enamide

C25H24N6O3 — CID 123407762

IUPACN-[3-[5-cyano-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(OC)cc(-c2nc(Nc3cccc(N4CCOCC4)c3)ncc2C#N)c1
InChIInChI=1S/C25H24N6O3/c1-3-23(32)28-20-11-17(12-22(14-20)33-2)24-18(15-26)16-27-25(30-24)29-19-5-4-6-21(13-19)31-7-9-34-10-8-31/h3-6,11-14,16H,1,7-10H2,2H3,(H,28,32)(H,27,29,30)
InChIKeyCPCLZFDRPJZBMQ-UHFFFAOYSA-N
MW456.51 g/mol
LogP3.73
Rot. Bonds7

About N-[3-[5-cyano-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]prop-2-enamide

N-[3-[5-cyano-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]prop-2-enamide (PubChem CID 123407762) has the molecular formula C25H24N6O3 and a molecular weight of 456.51 g/mol. Its IUPAC name is N-[3-[5-cyano-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[5-cyano-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]prop-2-enamide
PubChem CID123407762
Molecular FormulaC25H24N6O3
Molecular Weight456.51 g/mol
Exact Mass456.19
IUPAC NameN-[3-[5-cyano-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(OC)cc(-c2nc(Nc3cccc(N4CCOCC4)c3)ncc2C#N)c1
InChIInChI=1S/C25H24N6O3/c1-3-23(32)28-20-11-17(12-22(14-20)33-2)24-18(15-26)16-27-25(30-24)29-19-5-4-6-21(13-19)31-7-9-34-10-8-31/h3-6,11-14,16H,1,7-10H2,2H3,(H,28,32)(H,27,29,30)
InChIKeyCPCLZFDRPJZBMQ-UHFFFAOYSA-N
XLogP3.73
TPSA112.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[5-cyano-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-4-fluorophenyl]prop-2-enamide
CID 123294983
N-[3-cyano-5-[5-fluoro-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361728
N-[3-[5-cyano-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 123854016
N-[3-[5-anilino-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-4-cyanophenyl]prop-2-enamide
CID 118361758
N-[2-cyano-5-[2-(3-morpholin-4-ylanilino)-5-(trifluoromethoxy)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361567
N-[3-[5-anilino-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361754
N-[3-[5-cyano-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]prop-2-enamide
CID 118361419
N-[3-[5-anilino-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-4-methoxyphenyl]prop-2-enamide
CID 118361750
N-[3-[6-cyano-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361399
N-[5-[5-anilino-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide
CID 118361590
N-[2-fluoro-5-[2-(3-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361535
N-[3-[6-fluoro-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361655

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-cyano-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[5-cyano-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]prop-2-enamide (CID 123407762) is N-[3-[5-cyano-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[5-cyano-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[5-cyano-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(OC)cc(-c2nc(Nc3cccc(N4CCOCC4)c3)ncc2C#N)c1.
What is the InChIKey of N-[3-[5-cyano-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]prop-2-enamide?
The InChIKey is CPCLZFDRPJZBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O3/c1-3-23(32)28-20-11-17(12-22(14-20)33-2)24-18(15-26)16-27-25(30-24)29-19-5-4-6-21(13-19)31-7-9-34-10-8-31/h3-6,11-14,16H,1,7-10H2,2H3,(H,28,32)(H,27,29,30).
What are the key properties of N-[3-[5-cyano-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]prop-2-enamide?
N-[3-[5-cyano-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]prop-2-enamide has a molecular weight of 456.51 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-cyano-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 123407762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).