4-(2,4-difluoroanilino)-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide

C21H21F2N5O — CID 44571105

IUPAC4-(2,4-difluoroanilino)-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide
SMILESCN1CCN(c2ccc3ncc(C(N)=O)c(Nc4ccc(F)cc4F)c3c2)CC1
InChIInChI=1S/C21H21F2N5O/c1-27-6-8-28(9-7-27)14-3-5-18-15(11-14)20(16(12-25-18)21(24)29)26-19-4-2-13(22)10-17(19)23/h2-5,10-12H,6-9H2,1H3,(H2,24,29)(H,25,26)
InChIKeyZOSVYXDRJYOICQ-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.11
Rot. Bonds4

About 4-(2,4-difluoroanilino)-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide

4-(2,4-difluoroanilino)-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide (PubChem CID 44571105) has the molecular formula C21H21F2N5O and a molecular weight of 397.43 g/mol. Its IUPAC name is 4-(2,4-difluoroanilino)-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide.

Molecular Properties

Compound Name4-(2,4-difluoroanilino)-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide
PubChem CID44571105
Molecular FormulaC21H21F2N5O
Molecular Weight397.43 g/mol
Exact Mass397.17
IUPAC Name4-(2,4-difluoroanilino)-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide
SMILESCN1CCN(c2ccc3ncc(C(N)=O)c(Nc4ccc(F)cc4F)c3c2)CC1
InChIInChI=1S/C21H21F2N5O/c1-27-6-8-28(9-7-27)14-3-5-18-15(11-14)20(16(12-25-18)21(24)29)26-19-4-2-13(22)10-17(19)23/h2-5,10-12H,6-9H2,1H3,(H2,24,29)(H,25,26)
InChIKeyZOSVYXDRJYOICQ-UHFFFAOYSA-N
XLogP3.11
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluoroanilino)-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide?
The IUPAC name of 4-(2,4-difluoroanilino)-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide (CID 44571105) is 4-(2,4-difluoroanilino)-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide.
What is the SMILES notation for 4-(2,4-difluoroanilino)-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide?
The canonical SMILES for 4-(2,4-difluoroanilino)-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide is CN1CCN(c2ccc3ncc(C(N)=O)c(Nc4ccc(F)cc4F)c3c2)CC1.
What is the InChIKey of 4-(2,4-difluoroanilino)-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide?
The InChIKey is ZOSVYXDRJYOICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O/c1-27-6-8-28(9-7-27)14-3-5-18-15(11-14)20(16(12-25-18)21(24)29)26-19-4-2-13(22)10-17(19)23/h2-5,10-12H,6-9H2,1H3,(H2,24,29)(H,25,26).
What are the key properties of 4-(2,4-difluoroanilino)-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide?
4-(2,4-difluoroanilino)-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide has a molecular weight of 397.43 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluoroanilino)-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide is sourced from PubChem (CID 44571105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).