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

C25H27FN6O3 — CID 59504915

IUPACN-[3-[[5-fluoro-4-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2ncc(F)c(Nc3cccc(OCCN4CCOCC4)c3)n2)c1
InChIInChI=1S/C25H27FN6O3/c1-2-23(33)28-18-5-3-6-19(15-18)30-25-27-17-22(26)24(31-25)29-20-7-4-8-21(16-20)35-14-11-32-9-12-34-13-10-32/h2-8,15-17H,1,9-14H2,(H,28,33)(H2,27,29,30,31)
InChIKeyFFCRXWZZNGYYDA-UHFFFAOYSA-N
MW478.53 g/mol
LogP3.94
Rot. Bonds10

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

N-[3-[[5-fluoro-4-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 59504915) has the molecular formula C25H27FN6O3 and a molecular weight of 478.53 g/mol. Its IUPAC name is N-[3-[[5-fluoro-4-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[5-fluoro-4-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
PubChem CID59504915
Molecular FormulaC25H27FN6O3
Molecular Weight478.53 g/mol
Exact Mass478.21
IUPAC NameN-[3-[[5-fluoro-4-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2ncc(F)c(Nc3cccc(OCCN4CCOCC4)c3)n2)c1
InChIInChI=1S/C25H27FN6O3/c1-2-23(33)28-18-5-3-6-19(15-18)30-25-27-17-22(26)24(31-25)29-20-7-4-8-21(16-20)35-14-11-32-9-12-34-13-10-32/h2-8,15-17H,1,9-14H2,(H,28,33)(H2,27,29,30,31)
InChIKeyFFCRXWZZNGYYDA-UHFFFAOYSA-N
XLogP3.94
TPSA100.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 53.94
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-4-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[5-fluoro-4-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 59504915) is N-[3-[[5-fluoro-4-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[5-fluoro-4-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[5-fluoro-4-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2ncc(F)c(Nc3cccc(OCCN4CCOCC4)c3)n2)c1.
What is the InChIKey of N-[3-[[5-fluoro-4-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The InChIKey is FFCRXWZZNGYYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O3/c1-2-23(33)28-18-5-3-6-19(15-18)30-25-27-17-22(26)24(31-25)29-20-7-4-8-21(16-20)35-14-11-32-9-12-34-13-10-32/h2-8,15-17H,1,9-14H2,(H,28,33)(H2,27,29,30,31).
What are the key properties of N-[3-[[5-fluoro-4-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
N-[3-[[5-fluoro-4-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 478.53 g/mol, XLogP of 3.94, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-fluoro-4-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 59504915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).