ethyl 1-[5-[3-[amino-[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate

C29H32F2N6O3 — CID 118235633

IUPACethyl 1-[5-[3-[amino-[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(C)CCN(c2ncc(-c3ccc4nc(C)c(C(N)c5ccccc5OC(F)F)n4c3)cn2)CC1
InChIInChI=1S/C29H32F2N6O3/c1-4-39-26(38)29(3)11-13-36(14-12-29)28-33-15-20(16-34-28)19-9-10-23-35-18(2)25(37(23)17-19)24(32)21-7-5-6-8-22(21)40-27(30)31/h5-10,15-17,24,27H,4,11-14,32H2,1-3H3
InChIKeyVAGTUZGIVWTXJE-UHFFFAOYSA-N
MW550.61 g/mol
LogP4.92
Rot. Bonds8

About ethyl 1-[5-[3-[amino-[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate

ethyl 1-[5-[3-[amino-[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate (PubChem CID 118235633) has the molecular formula C29H32F2N6O3 and a molecular weight of 550.61 g/mol. Its IUPAC name is ethyl 1-[5-[3-[amino-[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-[3-[amino-[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate
PubChem CID118235633
Molecular FormulaC29H32F2N6O3
Molecular Weight550.61 g/mol
Exact Mass550.25
IUPAC Nameethyl 1-[5-[3-[amino-[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(C)CCN(c2ncc(-c3ccc4nc(C)c(C(N)c5ccccc5OC(F)F)n4c3)cn2)CC1
InChIInChI=1S/C29H32F2N6O3/c1-4-39-26(38)29(3)11-13-36(14-12-29)28-33-15-20(16-34-28)19-9-10-23-35-18(2)25(37(23)17-19)24(32)21-7-5-6-8-22(21)40-27(30)31/h5-10,15-17,24,27H,4,11-14,32H2,1-3H3
InChIKeyVAGTUZGIVWTXJE-UHFFFAOYSA-N
XLogP4.92
TPSA107.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.61
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-[3-[amino-[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-[3-[amino-[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate (CID 118235633) is ethyl 1-[5-[3-[amino-[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-[3-[amino-[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-[3-[amino-[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate is CCOC(=O)C1(C)CCN(c2ncc(-c3ccc4nc(C)c(C(N)c5ccccc5OC(F)F)n4c3)cn2)CC1.
What is the InChIKey of ethyl 1-[5-[3-[amino-[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate?
The InChIKey is VAGTUZGIVWTXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N6O3/c1-4-39-26(38)29(3)11-13-36(14-12-29)28-33-15-20(16-34-28)19-9-10-23-35-18(2)25(37(23)17-19)24(32)21-7-5-6-8-22(21)40-27(30)31/h5-10,15-17,24,27H,4,11-14,32H2,1-3H3.
What are the key properties of ethyl 1-[5-[3-[amino-[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate?
ethyl 1-[5-[3-[amino-[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate has a molecular weight of 550.61 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-[3-[amino-[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate is sourced from PubChem (CID 118235633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).