(E)-4-[amino(methyl)amino]-N-[4-(3-bromoanilino)-1,7-naphthyridin-6-yl]but-2-enamide

C19H19BrN6O — CID 44564306

IUPAC(E)-4-[amino(methyl)amino]-N-[4-(3-bromoanilino)-1,7-naphthyridin-6-yl]but-2-enamide
SMILESCN(N)C/C=C/C(=O)Nc1cc2c(Nc3cccc(Br)c3)ccnc2cn1
InChIInChI=1S/C19H19BrN6O/c1-26(21)9-3-6-19(27)25-18-11-15-16(7-8-22-17(15)12-23-18)24-14-5-2-4-13(20)10-14/h2-8,10-12H,9,21H2,1H3,(H,22,24)(H,23,25,27)/b6-3+
InChIKeyFHJYOQCADPXZHS-ZZXKWVIFSA-N
MW427.31 g/mol
LogP3.44
Rot. Bonds6

About (E)-4-[amino(methyl)amino]-N-[4-(3-bromoanilino)-1,7-naphthyridin-6-yl]but-2-enamide

(E)-4-[amino(methyl)amino]-N-[4-(3-bromoanilino)-1,7-naphthyridin-6-yl]but-2-enamide (PubChem CID 44564306) has the molecular formula C19H19BrN6O and a molecular weight of 427.31 g/mol. Its IUPAC name is (E)-4-[amino(methyl)amino]-N-[4-(3-bromoanilino)-1,7-naphthyridin-6-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-[amino(methyl)amino]-N-[4-(3-bromoanilino)-1,7-naphthyridin-6-yl]but-2-enamide
PubChem CID44564306
Molecular FormulaC19H19BrN6O
Molecular Weight427.31 g/mol
Exact Mass426.08
IUPAC Name(E)-4-[amino(methyl)amino]-N-[4-(3-bromoanilino)-1,7-naphthyridin-6-yl]but-2-enamide
SMILESCN(N)C/C=C/C(=O)Nc1cc2c(Nc3cccc(Br)c3)ccnc2cn1
InChIInChI=1S/C19H19BrN6O/c1-26(21)9-3-6-19(27)25-18-11-15-16(7-8-22-17(15)12-23-18)24-14-5-2-4-13(20)10-14/h2-8,10-12H,9,21H2,1H3,(H,22,24)(H,23,25,27)/b6-3+
InChIKeyFHJYOQCADPXZHS-ZZXKWVIFSA-N
XLogP3.44
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.31
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[amino(methyl)amino]-N-[4-(3-bromoanilino)-1,7-naphthyridin-6-yl]but-2-enamide?
The IUPAC name of (E)-4-[amino(methyl)amino]-N-[4-(3-bromoanilino)-1,7-naphthyridin-6-yl]but-2-enamide (CID 44564306) is (E)-4-[amino(methyl)amino]-N-[4-(3-bromoanilino)-1,7-naphthyridin-6-yl]but-2-enamide.
What is the SMILES notation for (E)-4-[amino(methyl)amino]-N-[4-(3-bromoanilino)-1,7-naphthyridin-6-yl]but-2-enamide?
The canonical SMILES for (E)-4-[amino(methyl)amino]-N-[4-(3-bromoanilino)-1,7-naphthyridin-6-yl]but-2-enamide is CN(N)C/C=C/C(=O)Nc1cc2c(Nc3cccc(Br)c3)ccnc2cn1.
What is the InChIKey of (E)-4-[amino(methyl)amino]-N-[4-(3-bromoanilino)-1,7-naphthyridin-6-yl]but-2-enamide?
The InChIKey is FHJYOQCADPXZHS-ZZXKWVIFSA-N. The full InChI is InChI=1S/C19H19BrN6O/c1-26(21)9-3-6-19(27)25-18-11-15-16(7-8-22-17(15)12-23-18)24-14-5-2-4-13(20)10-14/h2-8,10-12H,9,21H2,1H3,(H,22,24)(H,23,25,27)/b6-3+.
What are the key properties of (E)-4-[amino(methyl)amino]-N-[4-(3-bromoanilino)-1,7-naphthyridin-6-yl]but-2-enamide?
(E)-4-[amino(methyl)amino]-N-[4-(3-bromoanilino)-1,7-naphthyridin-6-yl]but-2-enamide has a molecular weight of 427.31 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[amino(methyl)amino]-N-[4-(3-bromoanilino)-1,7-naphthyridin-6-yl]but-2-enamide is sourced from PubChem (CID 44564306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).