ethyl 2-(2,4-difluoroanilino)-6-(4-methylpiperazin-1-yl)-7-propan-2-yloxyquinoline-3-carboxylate

C26H30F2N4O3 — CID 68887571

IUPACethyl 2-(2,4-difluoroanilino)-6-(4-methylpiperazin-1-yl)-7-propan-2-yloxyquinoline-3-carboxylate
SMILESCCOC(=O)c1cc2cc(N3CCN(C)CC3)c(OC(C)C)cc2nc1Nc1ccc(F)cc1F
InChIInChI=1S/C26H30F2N4O3/c1-5-34-26(33)19-12-17-13-23(32-10-8-31(4)9-11-32)24(35-16(2)3)15-22(17)30-25(19)29-21-7-6-18(27)14-20(21)28/h6-7,12-16H,5,8-11H2,1-4H3,(H,29,30)
InChIKeyLGNIQVRGHOJXCX-UHFFFAOYSA-N
MW484.55 g/mol
LogP4.97
Rot. Bonds7

About ethyl 2-(2,4-difluoroanilino)-6-(4-methylpiperazin-1-yl)-7-propan-2-yloxyquinoline-3-carboxylate

ethyl 2-(2,4-difluoroanilino)-6-(4-methylpiperazin-1-yl)-7-propan-2-yloxyquinoline-3-carboxylate (PubChem CID 68887571) has the molecular formula C26H30F2N4O3 and a molecular weight of 484.55 g/mol. Its IUPAC name is ethyl 2-(2,4-difluoroanilino)-6-(4-methylpiperazin-1-yl)-7-propan-2-yloxyquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,4-difluoroanilino)-6-(4-methylpiperazin-1-yl)-7-propan-2-yloxyquinoline-3-carboxylate
PubChem CID68887571
Molecular FormulaC26H30F2N4O3
Molecular Weight484.55 g/mol
Exact Mass484.23
IUPAC Nameethyl 2-(2,4-difluoroanilino)-6-(4-methylpiperazin-1-yl)-7-propan-2-yloxyquinoline-3-carboxylate
SMILESCCOC(=O)c1cc2cc(N3CCN(C)CC3)c(OC(C)C)cc2nc1Nc1ccc(F)cc1F
InChIInChI=1S/C26H30F2N4O3/c1-5-34-26(33)19-12-17-13-23(32-10-8-31(4)9-11-32)24(35-16(2)3)15-22(17)30-25(19)29-21-7-6-18(27)14-20(21)28/h6-7,12-16H,5,8-11H2,1-4H3,(H,29,30)
InChIKeyLGNIQVRGHOJXCX-UHFFFAOYSA-N
XLogP4.97
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,4-difluoroanilino)-6-(4-methylpiperazin-1-yl)-7-propan-2-yloxyquinoline-3-carboxylate?
The IUPAC name of ethyl 2-(2,4-difluoroanilino)-6-(4-methylpiperazin-1-yl)-7-propan-2-yloxyquinoline-3-carboxylate (CID 68887571) is ethyl 2-(2,4-difluoroanilino)-6-(4-methylpiperazin-1-yl)-7-propan-2-yloxyquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-(2,4-difluoroanilino)-6-(4-methylpiperazin-1-yl)-7-propan-2-yloxyquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-(2,4-difluoroanilino)-6-(4-methylpiperazin-1-yl)-7-propan-2-yloxyquinoline-3-carboxylate is CCOC(=O)c1cc2cc(N3CCN(C)CC3)c(OC(C)C)cc2nc1Nc1ccc(F)cc1F.
What is the InChIKey of ethyl 2-(2,4-difluoroanilino)-6-(4-methylpiperazin-1-yl)-7-propan-2-yloxyquinoline-3-carboxylate?
The InChIKey is LGNIQVRGHOJXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N4O3/c1-5-34-26(33)19-12-17-13-23(32-10-8-31(4)9-11-32)24(35-16(2)3)15-22(17)30-25(19)29-21-7-6-18(27)14-20(21)28/h6-7,12-16H,5,8-11H2,1-4H3,(H,29,30).
What are the key properties of ethyl 2-(2,4-difluoroanilino)-6-(4-methylpiperazin-1-yl)-7-propan-2-yloxyquinoline-3-carboxylate?
ethyl 2-(2,4-difluoroanilino)-6-(4-methylpiperazin-1-yl)-7-propan-2-yloxyquinoline-3-carboxylate has a molecular weight of 484.55 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,4-difluoroanilino)-6-(4-methylpiperazin-1-yl)-7-propan-2-yloxyquinoline-3-carboxylate is sourced from PubChem (CID 68887571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).