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

C24H22N6O3 — CID 123854016

IUPACN-[3-[5-cyano-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2nc(Nc3ccc(O)c(N4CCOCC4)c3)ncc2C#N)c1
InChIInChI=1S/C24H22N6O3/c1-2-22(32)27-18-5-3-4-16(12-18)23-17(14-25)15-26-24(29-23)28-19-6-7-21(31)20(13-19)30-8-10-33-11-9-30/h2-7,12-13,15,31H,1,8-11H2,(H,27,32)(H,26,28,29)
InChIKeyMYRNRASOPZMLCK-UHFFFAOYSA-N
MW442.48 g/mol
LogP3.43
Rot. Bonds6

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

N-[3-[5-cyano-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide (PubChem CID 123854016) has the molecular formula C24H22N6O3 and a molecular weight of 442.48 g/mol. Its IUPAC name is N-[3-[5-cyano-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[5-cyano-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
PubChem CID123854016
Molecular FormulaC24H22N6O3
Molecular Weight442.48 g/mol
Exact Mass442.18
IUPAC NameN-[3-[5-cyano-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2nc(Nc3ccc(O)c(N4CCOCC4)c3)ncc2C#N)c1
InChIInChI=1S/C24H22N6O3/c1-2-22(32)27-18-5-3-4-16(12-18)23-17(14-25)15-26-24(29-23)28-19-6-7-21(31)20(13-19)30-8-10-33-11-9-30/h2-7,12-13,15,31H,1,8-11H2,(H,27,32)(H,26,28,29)
InChIKeyMYRNRASOPZMLCK-UHFFFAOYSA-N
XLogP3.43
TPSA123.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[5-cyano-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]prop-2-enamide
CID 118361419
N-[3-[5-chloro-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361445
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-(4-fluoro-3-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361361
N-[3-[5-anilino-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361754
N-[3-[5-anilino-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-4-cyanophenyl]prop-2-enamide
CID 118361758
[5-[[5-chloro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl] dihydrogen phosphate
CID 118595902
N-[3-cyano-5-[5-fluoro-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361728
N-[2-cyano-5-[2-(3-morpholin-4-ylanilino)-5-(trifluoromethoxy)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361567
N-[2-fluoro-5-[5-fluoro-2-(4-fluoro-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361636
N-[5-[5-(cyclohexa-1,5-dien-1-ylamino)-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide
CID 154987259

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-cyano-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[5-cyano-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide (CID 123854016) is N-[3-[5-cyano-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[5-cyano-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[5-cyano-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2nc(Nc3ccc(O)c(N4CCOCC4)c3)ncc2C#N)c1.
What is the InChIKey of N-[3-[5-cyano-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide?
The InChIKey is MYRNRASOPZMLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O3/c1-2-22(32)27-18-5-3-4-16(12-18)23-17(14-25)15-26-24(29-23)28-19-6-7-21(31)20(13-19)30-8-10-33-11-9-30/h2-7,12-13,15,31H,1,8-11H2,(H,27,32)(H,26,28,29).
What are the key properties of N-[3-[5-cyano-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide?
N-[3-[5-cyano-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide has a molecular weight of 442.48 g/mol, XLogP of 3.43, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-cyano-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 123854016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).