[2-amino-3-[[2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]amino]-3-oxopropyl] acetate

C23H24BrN5O6 — CID 59704207

IUPAC[2-amino-3-[[2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]amino]-3-oxopropyl] acetate
SMILESCOc1cc(C2C(C#N)=C(N)Oc3c2ccc(NC(=O)C(N)COC(C)=O)c3N)cc(Br)c1OC
InChIInChI=1S/C23H24BrN5O6/c1-10(30)34-9-15(26)23(31)29-16-5-4-12-18(13(8-25)22(28)35-20(12)19(16)27)11-6-14(24)21(33-3)17(7-11)32-2/h4-7,15,18H,9,26-28H2,1-3H3,(H,29,31)
InChIKeyHDTSZGQTKITUQM-UHFFFAOYSA-N
MW546.38 g/mol
LogP2.10
Rot. Bonds7

About [2-amino-3-[[2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]amino]-3-oxopropyl] acetate

[2-amino-3-[[2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]amino]-3-oxopropyl] acetate (PubChem CID 59704207) has the molecular formula C23H24BrN5O6 and a molecular weight of 546.38 g/mol. Its IUPAC name is [2-amino-3-[[2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]amino]-3-oxopropyl] acetate.

Molecular Properties

Compound Name[2-amino-3-[[2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]amino]-3-oxopropyl] acetate
PubChem CID59704207
Molecular FormulaC23H24BrN5O6
Molecular Weight546.38 g/mol
Exact Mass545.09
IUPAC Name[2-amino-3-[[2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]amino]-3-oxopropyl] acetate
SMILESCOc1cc(C2C(C#N)=C(N)Oc3c2ccc(NC(=O)C(N)COC(C)=O)c3N)cc(Br)c1OC
InChIInChI=1S/C23H24BrN5O6/c1-10(30)34-9-15(26)23(31)29-16-5-4-12-18(13(8-25)22(28)35-20(12)19(16)27)11-6-14(24)21(33-3)17(7-11)32-2/h4-7,15,18H,9,26-28H2,1-3H3,(H,29,31)
InChIKeyHDTSZGQTKITUQM-UHFFFAOYSA-N
XLogP2.10
TPSA184.94 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.38
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-amino-3-[[2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]amino]-3-oxopropyl] acetate?
The IUPAC name of [2-amino-3-[[2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]amino]-3-oxopropyl] acetate (CID 59704207) is [2-amino-3-[[2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]amino]-3-oxopropyl] acetate.
What is the SMILES notation for [2-amino-3-[[2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]amino]-3-oxopropyl] acetate?
The canonical SMILES for [2-amino-3-[[2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]amino]-3-oxopropyl] acetate is COc1cc(C2C(C#N)=C(N)Oc3c2ccc(NC(=O)C(N)COC(C)=O)c3N)cc(Br)c1OC.
What is the InChIKey of [2-amino-3-[[2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]amino]-3-oxopropyl] acetate?
The InChIKey is HDTSZGQTKITUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN5O6/c1-10(30)34-9-15(26)23(31)29-16-5-4-12-18(13(8-25)22(28)35-20(12)19(16)27)11-6-14(24)21(33-3)17(7-11)32-2/h4-7,15,18H,9,26-28H2,1-3H3,(H,29,31).
What are the key properties of [2-amino-3-[[2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]amino]-3-oxopropyl] acetate?
[2-amino-3-[[2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]amino]-3-oxopropyl] acetate has a molecular weight of 546.38 g/mol, XLogP of 2.10, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-[[2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]amino]-3-oxopropyl] acetate is sourced from PubChem (CID 59704207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).