(Z)-2-amino-3-[amino-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]amino]-N-[(6-bromo-2-fluoro-3-methoxyphenyl)methyl]prop-2-enamide

C22H24BrFN6O2 — CID 156708594

About (Z)-2-amino-3-[amino-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]amino]-N-[(6-bromo-2-fluoro-3-methoxyphenyl)methyl]prop-2-enamide

(Z)-2-amino-3-[amino-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]amino]-N-[(6-bromo-2-fluoro-3-methoxyphenyl)methyl]prop-2-enamide (PubChem CID 156708594) has the molecular formula C22H24BrFN6O2 and a molecular weight of 503.38 g/mol. Its IUPAC name is (Z)-2-amino-3-[amino-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]amino]-N-[(6-bromo-2-fluoro-3-methoxyphenyl)methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-amino-3-[amino-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]amino]-N-[(6-bromo-2-fluoro-3-methoxyphenyl)methyl]prop-2-enamide
• PubChem CID: 156708594
• Molecular Formula: C22H24BrFN6O2
• Molecular Weight: 503.38 g/mol
• Exact Mass: 502.11
• IUPAC Name: (Z)-2-amino-3-[amino-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]amino]-N-[(6-bromo-2-fluoro-3-methoxyphenyl)methyl]prop-2-enamide
• SMILES: COc1ccc(Br)c(CNC(=O)/C(N)=C/N(N)Cc2cn3cc(C4CC4)ccc3n2)c1F
• InChI: InChI=1S/C22H24BrFN6O2/c1-32-19-6-5-17(23)16(21(19)24)8-27-22(31)18(25)12-30(26)11-15-10-29-9-14(13-2-3-13)4-7-20(29)28-15/h4-7,9-10,12-13H,2-3,8,11,25-26H2,1H3,(H,27,31)/b18-12-
• InChIKey: ZACUVQRQMUNHOG-PDGQHHTCSA-N
• XLogP: 2.91
• TPSA: 110.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.38
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[amino-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]amino]-N-[(6-bromo-2-fluoro-3-methoxyphenyl)methyl]prop-2-enamide?

The IUPAC name of (Z)-2-amino-3-[amino-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]amino]-N-[(6-bromo-2-fluoro-3-methoxyphenyl)methyl]prop-2-enamide (CID 156708594) is (Z)-2-amino-3-[amino-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]amino]-N-[(6-bromo-2-fluoro-3-methoxyphenyl)methyl]prop-2-enamide.

What is the SMILES notation for (Z)-2-amino-3-[amino-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]amino]-N-[(6-bromo-2-fluoro-3-methoxyphenyl)methyl]prop-2-enamide?

The canonical SMILES for (Z)-2-amino-3-[amino-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]amino]-N-[(6-bromo-2-fluoro-3-methoxyphenyl)methyl]prop-2-enamide is COc1ccc(Br)c(CNC(=O)/C(N)=C/N(N)Cc2cn3cc(C4CC4)ccc3n2)c1F.

What is the InChIKey of (Z)-2-amino-3-[amino-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]amino]-N-[(6-bromo-2-fluoro-3-methoxyphenyl)methyl]prop-2-enamide?

The InChIKey is ZACUVQRQMUNHOG-PDGQHHTCSA-N. The full InChI is InChI=1S/C22H24BrFN6O2/c1-32-19-6-5-17(23)16(21(19)24)8-27-22(31)18(25)12-30(26)11-15-10-29-9-14(13-2-3-13)4-7-20(29)28-15/h4-7,9-10,12-13H,2-3,8,11,25-26H2,1H3,(H,27,31)/b18-12-.

What are the key properties of (Z)-2-amino-3-[amino-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]amino]-N-[(6-bromo-2-fluoro-3-methoxyphenyl)methyl]prop-2-enamide?

(Z)-2-amino-3-[amino-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]amino]-N-[(6-bromo-2-fluoro-3-methoxyphenyl)methyl]prop-2-enamide has a molecular weight of 503.38 g/mol, XLogP of 2.91, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-amino-3-[amino-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]amino]-N-[(6-bromo-2-fluoro-3-methoxyphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 156708594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).