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

C24H21FN6O3 — CID 118361419

IUPACN-[3-[5-cyano-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(F)cc(-c2nc(Nc3ccc(O)c(N4CCOCC4)c3)ncc2C#N)c1
InChIInChI=1S/C24H21FN6O3/c1-2-22(33)28-19-10-15(9-17(25)11-19)23-16(13-26)14-27-24(30-23)29-18-3-4-21(32)20(12-18)31-5-7-34-8-6-31/h2-4,9-12,14,32H,1,5-8H2,(H,28,33)(H,27,29,30)
InChIKeyFQUUNYNSMPRJIZ-UHFFFAOYSA-N
MW460.47 g/mol
LogP3.56
Rot. Bonds6

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

N-[3-[5-cyano-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]prop-2-enamide (PubChem CID 118361419) has the molecular formula C24H21FN6O3 and a molecular weight of 460.47 g/mol. Its IUPAC name is N-[3-[5-cyano-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[5-cyano-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]prop-2-enamide
PubChem CID118361419
Molecular FormulaC24H21FN6O3
Molecular Weight460.47 g/mol
Exact Mass460.17
IUPAC NameN-[3-[5-cyano-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(F)cc(-c2nc(Nc3ccc(O)c(N4CCOCC4)c3)ncc2C#N)c1
InChIInChI=1S/C24H21FN6O3/c1-2-22(33)28-19-10-15(9-17(25)11-19)23-16(13-26)14-27-24(30-23)29-18-3-4-21(32)20(12-18)31-5-7-34-8-6-31/h2-4,9-12,14,32H,1,5-8H2,(H,28,33)(H,27,29,30)
InChIKeyFQUUNYNSMPRJIZ-UHFFFAOYSA-N
XLogP3.56
TPSA123.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 53.56
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]phenyl]prop-2-enamide
CID 123854016
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-cyano-5-[5-fluoro-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361728
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
N-[3-[2-(4-fluoro-3-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361361
1-[3-fluoro-5-[2-(4-hydroxy-3-piperidin-1-ylanilino)-5-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 158230179
N-[2-cyano-5-[2-(3-morpholin-4-ylanilino)-5-(trifluoromethoxy)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361567
N-[3-[6-anilino-2-[4-hydroxy-3-(1,4-oxazepan-4-yl)anilino]-5H-1,3-diazepin-4-yl]-5-fluorophenyl]prop-2-enamide
CID 154987332
N-[5-[[8-(3-fluorophenyl)quinazolin-2-yl]amino]-2-morpholin-4-ylphenyl]prop-2-enamide
CID 122475333

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-cyano-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]prop-2-enamide?
The IUPAC name of N-[3-[5-cyano-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]prop-2-enamide (CID 118361419) is N-[3-[5-cyano-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[5-cyano-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]prop-2-enamide?
The canonical SMILES for N-[3-[5-cyano-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]prop-2-enamide is C=CC(=O)Nc1cc(F)cc(-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]-5-fluorophenyl]prop-2-enamide?
The InChIKey is FQUUNYNSMPRJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O3/c1-2-22(33)28-19-10-15(9-17(25)11-19)23-16(13-26)14-27-24(30-23)29-18-3-4-21(32)20(12-18)31-5-7-34-8-6-31/h2-4,9-12,14,32H,1,5-8H2,(H,28,33)(H,27,29,30).
What are the key properties of N-[3-[5-cyano-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]prop-2-enamide?
N-[3-[5-cyano-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]prop-2-enamide has a molecular weight of 460.47 g/mol, XLogP of 3.56, 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]-5-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 118361419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).