(E)-2,3-diamino-3-[2-amino-3-(2,6-dimethoxy-3-pyridinyl)-4-fluorophenyl]-N-ethylprop-2-enamide

C18H22FN5O3 — CID 143493447

IUPAC(E)-2,3-diamino-3-[2-amino-3-(2,6-dimethoxy-3-pyridinyl)-4-fluorophenyl]-N-ethylprop-2-enamide
SMILESCCNC(=O)/C(N)=C(\N)c1ccc(F)c(-c2ccc(OC)nc2OC)c1N
InChIInChI=1S/C18H22FN5O3/c1-4-23-17(25)16(22)15(21)10-5-7-11(19)13(14(10)20)9-6-8-12(26-2)24-18(9)27-3/h5-8H,4,20-22H2,1-3H3,(H,23,25)/b16-15+
InChIKeyWXEPXIBSFBNHFB-FOCLMDBBSA-N
MW375.40 g/mol
LogP1.21
Rot. Bonds6

About (E)-2,3-diamino-3-[2-amino-3-(2,6-dimethoxy-3-pyridinyl)-4-fluorophenyl]-N-ethylprop-2-enamide

(E)-2,3-diamino-3-[2-amino-3-(2,6-dimethoxy-3-pyridinyl)-4-fluorophenyl]-N-ethylprop-2-enamide (PubChem CID 143493447) has the molecular formula C18H22FN5O3 and a molecular weight of 375.40 g/mol. Its IUPAC name is (E)-2,3-diamino-3-[2-amino-3-(2,6-dimethoxy-3-pyridinyl)-4-fluorophenyl]-N-ethylprop-2-enamide.

Molecular Properties

Compound Name(E)-2,3-diamino-3-[2-amino-3-(2,6-dimethoxy-3-pyridinyl)-4-fluorophenyl]-N-ethylprop-2-enamide
PubChem CID143493447
Molecular FormulaC18H22FN5O3
Molecular Weight375.40 g/mol
Exact Mass375.17
IUPAC Name(E)-2,3-diamino-3-[2-amino-3-(2,6-dimethoxy-3-pyridinyl)-4-fluorophenyl]-N-ethylprop-2-enamide
SMILESCCNC(=O)/C(N)=C(\N)c1ccc(F)c(-c2ccc(OC)nc2OC)c1N
InChIInChI=1S/C18H22FN5O3/c1-4-23-17(25)16(22)15(21)10-5-7-11(19)13(14(10)20)9-6-8-12(26-2)24-18(9)27-3/h5-8H,4,20-22H2,1-3H3,(H,23,25)/b16-15+
InChIKeyWXEPXIBSFBNHFB-FOCLMDBBSA-N
XLogP1.21
TPSA138.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2,3-diamino-3-[2-amino-3-(2,6-dimethoxy-3-pyridinyl)-4-fluorophenyl]-N-ethylprop-2-enamide?
The IUPAC name of (E)-2,3-diamino-3-[2-amino-3-(2,6-dimethoxy-3-pyridinyl)-4-fluorophenyl]-N-ethylprop-2-enamide (CID 143493447) is (E)-2,3-diamino-3-[2-amino-3-(2,6-dimethoxy-3-pyridinyl)-4-fluorophenyl]-N-ethylprop-2-enamide.
What is the SMILES notation for (E)-2,3-diamino-3-[2-amino-3-(2,6-dimethoxy-3-pyridinyl)-4-fluorophenyl]-N-ethylprop-2-enamide?
The canonical SMILES for (E)-2,3-diamino-3-[2-amino-3-(2,6-dimethoxy-3-pyridinyl)-4-fluorophenyl]-N-ethylprop-2-enamide is CCNC(=O)/C(N)=C(\N)c1ccc(F)c(-c2ccc(OC)nc2OC)c1N.
What is the InChIKey of (E)-2,3-diamino-3-[2-amino-3-(2,6-dimethoxy-3-pyridinyl)-4-fluorophenyl]-N-ethylprop-2-enamide?
The InChIKey is WXEPXIBSFBNHFB-FOCLMDBBSA-N. The full InChI is InChI=1S/C18H22FN5O3/c1-4-23-17(25)16(22)15(21)10-5-7-11(19)13(14(10)20)9-6-8-12(26-2)24-18(9)27-3/h5-8H,4,20-22H2,1-3H3,(H,23,25)/b16-15+.
What are the key properties of (E)-2,3-diamino-3-[2-amino-3-(2,6-dimethoxy-3-pyridinyl)-4-fluorophenyl]-N-ethylprop-2-enamide?
(E)-2,3-diamino-3-[2-amino-3-(2,6-dimethoxy-3-pyridinyl)-4-fluorophenyl]-N-ethylprop-2-enamide has a molecular weight of 375.40 g/mol, XLogP of 1.21, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3-diamino-3-[2-amino-3-(2,6-dimethoxy-3-pyridinyl)-4-fluorophenyl]-N-ethylprop-2-enamide is sourced from PubChem (CID 143493447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).