methyl 2-[4-[3-[(1-imino-2,3-dihydroinden-5-yl)amino]imidazo[1,2-a]pyrazin-2-yl]phenoxy]acetate

C24H21N5O3 — CID 89172985

IUPACmethyl 2-[4-[3-[(1-imino-2,3-dihydroinden-5-yl)amino]imidazo[1,2-a]pyrazin-2-yl]phenoxy]acetate
SMILES[H]/N=C1\CCc2cc(Nc3c(-c4ccc(OCC(=O)OC)cc4)nc4cnccn34)ccc21
InChIInChI=1S/C24H21N5O3/c1-31-22(30)14-32-18-6-2-15(3-7-18)23-24(29-11-10-26-13-21(29)28-23)27-17-5-8-19-16(12-17)4-9-20(19)25/h2-3,5-8,10-13,25,27H,4,9,14H2,1H3/b25-20+
InChIKeyHPUMDYOJSUNXLC-LKUDQCMESA-N
MW427.46 g/mol
LogP4.01
Rot. Bonds6

About methyl 2-[4-[3-[(1-imino-2,3-dihydroinden-5-yl)amino]imidazo[1,2-a]pyrazin-2-yl]phenoxy]acetate

methyl 2-[4-[3-[(1-imino-2,3-dihydroinden-5-yl)amino]imidazo[1,2-a]pyrazin-2-yl]phenoxy]acetate (PubChem CID 89172985) has the molecular formula C24H21N5O3 and a molecular weight of 427.46 g/mol. Its IUPAC name is methyl 2-[4-[3-[(1-imino-2,3-dihydroinden-5-yl)amino]imidazo[1,2-a]pyrazin-2-yl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[3-[(1-imino-2,3-dihydroinden-5-yl)amino]imidazo[1,2-a]pyrazin-2-yl]phenoxy]acetate
PubChem CID89172985
Molecular FormulaC24H21N5O3
Molecular Weight427.46 g/mol
Exact Mass427.16
IUPAC Namemethyl 2-[4-[3-[(1-imino-2,3-dihydroinden-5-yl)amino]imidazo[1,2-a]pyrazin-2-yl]phenoxy]acetate
SMILES[H]/N=C1\CCc2cc(Nc3c(-c4ccc(OCC(=O)OC)cc4)nc4cnccn34)ccc21
InChIInChI=1S/C24H21N5O3/c1-31-22(30)14-32-18-6-2-15(3-7-18)23-24(29-11-10-26-13-21(29)28-23)27-17-5-8-19-16(12-17)4-9-20(19)25/h2-3,5-8,10-13,25,27H,4,9,14H2,1H3/b25-20+
InChIKeyHPUMDYOJSUNXLC-LKUDQCMESA-N
XLogP4.01
TPSA101.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-[(1-imino-2,3-dihydroinden-5-yl)amino]imidazo[1,2-a]pyrazin-2-yl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[3-[(1-imino-2,3-dihydroinden-5-yl)amino]imidazo[1,2-a]pyrazin-2-yl]phenoxy]acetate (CID 89172985) is methyl 2-[4-[3-[(1-imino-2,3-dihydroinden-5-yl)amino]imidazo[1,2-a]pyrazin-2-yl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[3-[(1-imino-2,3-dihydroinden-5-yl)amino]imidazo[1,2-a]pyrazin-2-yl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[3-[(1-imino-2,3-dihydroinden-5-yl)amino]imidazo[1,2-a]pyrazin-2-yl]phenoxy]acetate is [H]/N=C1\CCc2cc(Nc3c(-c4ccc(OCC(=O)OC)cc4)nc4cnccn34)ccc21.
What is the InChIKey of methyl 2-[4-[3-[(1-imino-2,3-dihydroinden-5-yl)amino]imidazo[1,2-a]pyrazin-2-yl]phenoxy]acetate?
The InChIKey is HPUMDYOJSUNXLC-LKUDQCMESA-N. The full InChI is InChI=1S/C24H21N5O3/c1-31-22(30)14-32-18-6-2-15(3-7-18)23-24(29-11-10-26-13-21(29)28-23)27-17-5-8-19-16(12-17)4-9-20(19)25/h2-3,5-8,10-13,25,27H,4,9,14H2,1H3/b25-20+.
What are the key properties of methyl 2-[4-[3-[(1-imino-2,3-dihydroinden-5-yl)amino]imidazo[1,2-a]pyrazin-2-yl]phenoxy]acetate?
methyl 2-[4-[3-[(1-imino-2,3-dihydroinden-5-yl)amino]imidazo[1,2-a]pyrazin-2-yl]phenoxy]acetate has a molecular weight of 427.46 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-[(1-imino-2,3-dihydroinden-5-yl)amino]imidazo[1,2-a]pyrazin-2-yl]phenoxy]acetate is sourced from PubChem (CID 89172985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).