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

C22H22FN5O2 — CID 59174576

IUPACN-[[3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)Cc1cccc(Nc2nc(Nc3cccc(OC)c3)ncc2F)c1
InChIInChI=1S/C22H22FN5O2/c1-4-20(29)28(2)14-15-7-5-8-16(11-15)25-21-19(23)13-24-22(27-21)26-17-9-6-10-18(12-17)30-3/h4-13H,1,14H2,2-3H3,(H2,24,25,26,27)
InChIKeyXVKNYUHVQXADAD-UHFFFAOYSA-N
MW407.45 g/mol
LogP4.26
Rot. Bonds8

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

N-[[3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide (PubChem CID 59174576) has the molecular formula C22H22FN5O2 and a molecular weight of 407.45 g/mol. Its IUPAC name is N-[[3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-[[3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide
PubChem CID59174576
Molecular FormulaC22H22FN5O2
Molecular Weight407.45 g/mol
Exact Mass407.18
IUPAC NameN-[[3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)Cc1cccc(Nc2nc(Nc3cccc(OC)c3)ncc2F)c1
InChIInChI=1S/C22H22FN5O2/c1-4-20(29)28(2)14-15-7-5-8-16(11-15)25-21-19(23)13-24-22(27-21)26-17-9-6-10-18(12-17)30-3/h4-13H,1,14H2,2-3H3,(H2,24,25,26,27)
InChIKeyXVKNYUHVQXADAD-UHFFFAOYSA-N
XLogP4.26
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide?
The IUPAC name of N-[[3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide (CID 59174576) is N-[[3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide.
What is the SMILES notation for N-[[3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide?
The canonical SMILES for N-[[3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide is C=CC(=O)N(C)Cc1cccc(Nc2nc(Nc3cccc(OC)c3)ncc2F)c1.
What is the InChIKey of N-[[3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide?
The InChIKey is XVKNYUHVQXADAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O2/c1-4-20(29)28(2)14-15-7-5-8-16(11-15)25-21-19(23)13-24-22(27-21)26-17-9-6-10-18(12-17)30-3/h4-13H,1,14H2,2-3H3,(H2,24,25,26,27).
What are the key properties of N-[[3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide?
N-[[3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide has a molecular weight of 407.45 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide is sourced from PubChem (CID 59174576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).