N-[3-[[5-fluoro-2-[3-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C25H25FN6O4 — CID 59174403

IUPACN-[3-[[5-fluoro-2-[3-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCC(=O)N4CCOCC4)c3)ncc2F)c1
InChIInChI=1S/C25H25FN6O4/c1-2-22(33)28-17-5-3-6-18(13-17)29-24-21(26)15-27-25(31-24)30-19-7-4-8-20(14-19)36-16-23(34)32-9-11-35-12-10-32/h2-8,13-15H,1,9-12,16H2,(H,28,33)(H2,27,29,30,31)
InChIKeyXZRLUFDHKLBOSM-UHFFFAOYSA-N
MW492.51 g/mol
LogP3.46
Rot. Bonds9

About N-[3-[[5-fluoro-2-[3-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[5-fluoro-2-[3-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 59174403) has the molecular formula C25H25FN6O4 and a molecular weight of 492.51 g/mol. Its IUPAC name is N-[3-[[5-fluoro-2-[3-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[5-fluoro-2-[3-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID59174403
Molecular FormulaC25H25FN6O4
Molecular Weight492.51 g/mol
Exact Mass492.19
IUPAC NameN-[3-[[5-fluoro-2-[3-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCC(=O)N4CCOCC4)c3)ncc2F)c1
InChIInChI=1S/C25H25FN6O4/c1-2-22(33)28-17-5-3-6-18(13-17)29-24-21(26)15-27-25(31-24)30-19-7-4-8-20(14-19)36-16-23(34)32-9-11-35-12-10-32/h2-8,13-15H,1,9-12,16H2,(H,28,33)(H2,27,29,30,31)
InChIKeyXZRLUFDHKLBOSM-UHFFFAOYSA-N
XLogP3.46
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-fluoro-2-[3-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[5-fluoro-2-[3-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 59174403) is N-[3-[[5-fluoro-2-[3-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[5-fluoro-2-[3-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[5-fluoro-2-[3-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCC(=O)N4CCOCC4)c3)ncc2F)c1.
What is the InChIKey of N-[3-[[5-fluoro-2-[3-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is XZRLUFDHKLBOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O4/c1-2-22(33)28-17-5-3-6-18(13-17)29-24-21(26)15-27-25(31-24)30-19-7-4-8-20(14-19)36-16-23(34)32-9-11-35-12-10-32/h2-8,13-15H,1,9-12,16H2,(H,28,33)(H2,27,29,30,31).
What are the key properties of N-[3-[[5-fluoro-2-[3-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[5-fluoro-2-[3-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 492.51 g/mol, XLogP of 3.46, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-fluoro-2-[3-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 59174403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).