methyl 7-[4-[[6-(3-amino-4-methanimidoylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenoxy]heptanoate

C27H30N6O3 — CID 145202708

IUPACmethyl 7-[4-[[6-(3-amino-4-methanimidoylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenoxy]heptanoate
SMILES[H]/N=C/c1ccc(-c2cn3ccnc3c(Nc3ccc(OCCCCCCC(=O)OC)cc3)n2)cc1N
InChIInChI=1S/C27H30N6O3/c1-35-25(34)6-4-2-3-5-15-36-22-11-9-21(10-12-22)31-26-27-30-13-14-33(27)18-24(32-26)19-7-8-20(17-28)23(29)16-19/h7-14,16-18,28H,2-6,15,29H2,1H3,(H,31,32)/b28-17+
InChIKeyWXNXSKNDSJKEEN-OGLMXYFKSA-N
MW486.58 g/mol
LogP5.22
Rot. Bonds12

About methyl 7-[4-[[6-(3-amino-4-methanimidoylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenoxy]heptanoate

methyl 7-[4-[[6-(3-amino-4-methanimidoylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenoxy]heptanoate (PubChem CID 145202708) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is methyl 7-[4-[[6-(3-amino-4-methanimidoylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenoxy]heptanoate.

Molecular Properties

Compound Namemethyl 7-[4-[[6-(3-amino-4-methanimidoylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenoxy]heptanoate
PubChem CID145202708
Molecular FormulaC27H30N6O3
Molecular Weight486.58 g/mol
Exact Mass486.24
IUPAC Namemethyl 7-[4-[[6-(3-amino-4-methanimidoylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenoxy]heptanoate
SMILES[H]/N=C/c1ccc(-c2cn3ccnc3c(Nc3ccc(OCCCCCCC(=O)OC)cc3)n2)cc1N
InChIInChI=1S/C27H30N6O3/c1-35-25(34)6-4-2-3-5-15-36-22-11-9-21(10-12-22)31-26-27-30-13-14-33(27)18-24(32-26)19-7-8-20(17-28)23(29)16-19/h7-14,16-18,28H,2-6,15,29H2,1H3,(H,31,32)/b28-17+
InChIKeyWXNXSKNDSJKEEN-OGLMXYFKSA-N
XLogP5.22
TPSA127.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.58
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(4aR)-N-[6-(3-amino-4-methanimidoylphenyl)imidazo[1,2-a]pyrazin-8-yl]-3-(oxan-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;ethane
CID 142373368
N-hydroxy-7-[4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]heptanamide
CID 142373520
1-[4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenoxy]-2-methylpropan-2-ol
CID 59473592
3-[4-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]anilino]benzoic acid
CID 68794839
4-tert-butyl-N-[3-[8-[4-[2-(dimethylamino)ethoxy]anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide
CID 11562992
6-(6-amino-3-pyridinyl)-N-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyrazin-8-amine
CID 59473562
6-[8-[4-(2-hydroxy-2-methylpropoxy)anilino]imidazo[1,2-a]pyrazin-6-yl]-4H-1,4-benzoxazin-3-one
CID 59473582
6-(1,3-benzothiazol-6-yl)-N-(4-ethoxy-3-methoxyphenyl)imidazo[1,2-a]pyrazin-8-amine
CID 59473329
3-[4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methoxyphenoxy]propan-1-ol
CID 59473157
4-N-(2-naphthalen-2-ylimidazo[1,2-a]pyrazin-8-yl)benzene-1,4-diamine
CID 118717142
N-(3,4-dimethoxyphenyl)-6-(4-fluorophenyl)imidazo[1,2-a]pyrazin-8-amine
CID 59473196
N-[1-[3-(8-anilinoimidazo[1,2-a]pyrazin-6-yl)phenyl]-2-methylpropan-2-yl]benzamide
CID 140922972

Frequently Asked Questions

What is the IUPAC name of methyl 7-[4-[[6-(3-amino-4-methanimidoylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenoxy]heptanoate?
The IUPAC name of methyl 7-[4-[[6-(3-amino-4-methanimidoylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenoxy]heptanoate (CID 145202708) is methyl 7-[4-[[6-(3-amino-4-methanimidoylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenoxy]heptanoate.
What is the SMILES notation for methyl 7-[4-[[6-(3-amino-4-methanimidoylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenoxy]heptanoate?
The canonical SMILES for methyl 7-[4-[[6-(3-amino-4-methanimidoylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenoxy]heptanoate is [H]/N=C/c1ccc(-c2cn3ccnc3c(Nc3ccc(OCCCCCCC(=O)OC)cc3)n2)cc1N.
What is the InChIKey of methyl 7-[4-[[6-(3-amino-4-methanimidoylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenoxy]heptanoate?
The InChIKey is WXNXSKNDSJKEEN-OGLMXYFKSA-N. The full InChI is InChI=1S/C27H30N6O3/c1-35-25(34)6-4-2-3-5-15-36-22-11-9-21(10-12-22)31-26-27-30-13-14-33(27)18-24(32-26)19-7-8-20(17-28)23(29)16-19/h7-14,16-18,28H,2-6,15,29H2,1H3,(H,31,32)/b28-17+.
What are the key properties of methyl 7-[4-[[6-(3-amino-4-methanimidoylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenoxy]heptanoate?
methyl 7-[4-[[6-(3-amino-4-methanimidoylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenoxy]heptanoate has a molecular weight of 486.58 g/mol, XLogP of 5.22, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[4-[[6-(3-amino-4-methanimidoylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenoxy]heptanoate is sourced from PubChem (CID 145202708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).