methyl 2-methoxy-5-[3-[2-[3-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzoate

C29H28N6O4 — CID 71044040

IUPACmethyl 2-methoxy-5-[3-[2-[3-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzoate
SMILESCNCCOc1cccc(Nc2nccc(-c3c(-c4ccc(OC)c(C(=O)OC)c4)nc4ccccn34)n2)c1
InChIInChI=1S/C29H28N6O4/c1-30-14-16-39-21-8-6-7-20(18-21)32-29-31-13-12-23(33-29)27-26(34-25-9-4-5-15-35(25)27)19-10-11-24(37-2)22(17-19)28(36)38-3/h4-13,15,17-18,30H,14,16H2,1-3H3,(H,31,32,33)
InChIKeyIIVOSUWUQFPBQP-UHFFFAOYSA-N
MW524.58 g/mol
LogP4.60
Rot. Bonds10

About methyl 2-methoxy-5-[3-[2-[3-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzoate

methyl 2-methoxy-5-[3-[2-[3-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzoate (PubChem CID 71044040) has the molecular formula C29H28N6O4 and a molecular weight of 524.58 g/mol. Its IUPAC name is methyl 2-methoxy-5-[3-[2-[3-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-methoxy-5-[3-[2-[3-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzoate
PubChem CID71044040
Molecular FormulaC29H28N6O4
Molecular Weight524.58 g/mol
Exact Mass524.22
IUPAC Namemethyl 2-methoxy-5-[3-[2-[3-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzoate
SMILESCNCCOc1cccc(Nc2nccc(-c3c(-c4ccc(OC)c(C(=O)OC)c4)nc4ccccn34)n2)c1
InChIInChI=1S/C29H28N6O4/c1-30-14-16-39-21-8-6-7-20(18-21)32-29-31-13-12-23(33-29)27-26(34-25-9-4-5-15-35(25)27)19-10-11-24(37-2)22(17-19)28(36)38-3/h4-13,15,17-18,30H,14,16H2,1-3H3,(H,31,32,33)
InChIKeyIIVOSUWUQFPBQP-UHFFFAOYSA-N
XLogP4.60
TPSA111.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.58
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-5-[3-[2-[3-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzoate?
The IUPAC name of methyl 2-methoxy-5-[3-[2-[3-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzoate (CID 71044040) is methyl 2-methoxy-5-[3-[2-[3-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzoate.
What is the SMILES notation for methyl 2-methoxy-5-[3-[2-[3-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzoate?
The canonical SMILES for methyl 2-methoxy-5-[3-[2-[3-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzoate is CNCCOc1cccc(Nc2nccc(-c3c(-c4ccc(OC)c(C(=O)OC)c4)nc4ccccn34)n2)c1.
What is the InChIKey of methyl 2-methoxy-5-[3-[2-[3-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzoate?
The InChIKey is IIVOSUWUQFPBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O4/c1-30-14-16-39-21-8-6-7-20(18-21)32-29-31-13-12-23(33-29)27-26(34-25-9-4-5-15-35(25)27)19-10-11-24(37-2)22(17-19)28(36)38-3/h4-13,15,17-18,30H,14,16H2,1-3H3,(H,31,32,33).
What are the key properties of methyl 2-methoxy-5-[3-[2-[3-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzoate?
methyl 2-methoxy-5-[3-[2-[3-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzoate has a molecular weight of 524.58 g/mol, XLogP of 4.60, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-5-[3-[2-[3-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzoate is sourced from PubChem (CID 71044040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).