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

C27H31FN6O3 — CID 59174448

IUPACN-[[4-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)Cc1ccc(Nc2nc(Nc3cccc(OCCN4CCOCC4)c3)ncc2F)cc1
InChIInChI=1S/C27H31FN6O3/c1-3-25(35)33(2)19-20-7-9-21(10-8-20)30-26-24(28)18-29-27(32-26)31-22-5-4-6-23(17-22)37-16-13-34-11-14-36-15-12-34/h3-10,17-18H,1,11-16,19H2,2H3,(H2,29,30,31,32)
InChIKeyATYTZMQFANEMIJ-UHFFFAOYSA-N
MW506.58 g/mol
LogP3.96
Rot. Bonds11

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

N-[[4-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide (PubChem CID 59174448) has the molecular formula C27H31FN6O3 and a molecular weight of 506.58 g/mol. Its IUPAC name is N-[[4-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-[[4-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide
PubChem CID59174448
Molecular FormulaC27H31FN6O3
Molecular Weight506.58 g/mol
Exact Mass506.24
IUPAC NameN-[[4-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)Cc1ccc(Nc2nc(Nc3cccc(OCCN4CCOCC4)c3)ncc2F)cc1
InChIInChI=1S/C27H31FN6O3/c1-3-25(35)33(2)19-20-7-9-21(10-8-20)30-26-24(28)18-29-27(32-26)31-22-5-4-6-23(17-22)37-16-13-34-11-14-36-15-12-34/h3-10,17-18H,1,11-16,19H2,2H3,(H2,29,30,31,32)
InChIKeyATYTZMQFANEMIJ-UHFFFAOYSA-N
XLogP3.96
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 53.96
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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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide?
The IUPAC name of N-[[4-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide (CID 59174448) is N-[[4-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide.
What is the SMILES notation for N-[[4-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide?
The canonical SMILES for N-[[4-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide is C=CC(=O)N(C)Cc1ccc(Nc2nc(Nc3cccc(OCCN4CCOCC4)c3)ncc2F)cc1.
What is the InChIKey of N-[[4-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide?
The InChIKey is ATYTZMQFANEMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O3/c1-3-25(35)33(2)19-20-7-9-21(10-8-20)30-26-24(28)18-29-27(32-26)31-22-5-4-6-23(17-22)37-16-13-34-11-14-36-15-12-34/h3-10,17-18H,1,11-16,19H2,2H3,(H2,29,30,31,32).
What are the key properties of N-[[4-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide?
N-[[4-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide has a molecular weight of 506.58 g/mol, XLogP of 3.96, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide is sourced from PubChem (CID 59174448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).