4-(2-fluoro-5-methylanilino)-7-(2-methoxyethoxy)-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide

C25H30FN5O3 — CID 24759663

IUPAC4-(2-fluoro-5-methylanilino)-7-(2-methoxyethoxy)-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide
SMILESCOCCOc1cc2ncc(C(N)=O)c(Nc3cc(C)ccc3F)c2cc1N1CCN(C)CC1
InChIInChI=1S/C25H30FN5O3/c1-16-4-5-19(26)21(12-16)29-24-17-13-22(31-8-6-30(2)7-9-31)23(34-11-10-33-3)14-20(17)28-15-18(24)25(27)32/h4-5,12-15H,6-11H2,1-3H3,(H2,27,32)(H,28,29)
InChIKeyBGYIPLCGZDFBKR-UHFFFAOYSA-N
MW467.55 g/mol
LogP3.30
Rot. Bonds8

About 4-(2-fluoro-5-methylanilino)-7-(2-methoxyethoxy)-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide

4-(2-fluoro-5-methylanilino)-7-(2-methoxyethoxy)-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide (PubChem CID 24759663) has the molecular formula C25H30FN5O3 and a molecular weight of 467.55 g/mol. Its IUPAC name is 4-(2-fluoro-5-methylanilino)-7-(2-methoxyethoxy)-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide.

Molecular Properties

Compound Name4-(2-fluoro-5-methylanilino)-7-(2-methoxyethoxy)-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide
PubChem CID24759663
Molecular FormulaC25H30FN5O3
Molecular Weight467.55 g/mol
Exact Mass467.23
IUPAC Name4-(2-fluoro-5-methylanilino)-7-(2-methoxyethoxy)-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide
SMILESCOCCOc1cc2ncc(C(N)=O)c(Nc3cc(C)ccc3F)c2cc1N1CCN(C)CC1
InChIInChI=1S/C25H30FN5O3/c1-16-4-5-19(26)21(12-16)29-24-17-13-22(31-8-6-30(2)7-9-31)23(34-11-10-33-3)14-20(17)28-15-18(24)25(27)32/h4-5,12-15H,6-11H2,1-3H3,(H2,27,32)(H,28,29)
InChIKeyBGYIPLCGZDFBKR-UHFFFAOYSA-N
XLogP3.30
TPSA92.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 4-(2-fluoro-5-methylanilino)-7-(2-methoxyethoxy)-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide?
The IUPAC name of 4-(2-fluoro-5-methylanilino)-7-(2-methoxyethoxy)-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide (CID 24759663) is 4-(2-fluoro-5-methylanilino)-7-(2-methoxyethoxy)-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide.
What is the SMILES notation for 4-(2-fluoro-5-methylanilino)-7-(2-methoxyethoxy)-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide?
The canonical SMILES for 4-(2-fluoro-5-methylanilino)-7-(2-methoxyethoxy)-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide is COCCOc1cc2ncc(C(N)=O)c(Nc3cc(C)ccc3F)c2cc1N1CCN(C)CC1.
What is the InChIKey of 4-(2-fluoro-5-methylanilino)-7-(2-methoxyethoxy)-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide?
The InChIKey is BGYIPLCGZDFBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O3/c1-16-4-5-19(26)21(12-16)29-24-17-13-22(31-8-6-30(2)7-9-31)23(34-11-10-33-3)14-20(17)28-15-18(24)25(27)32/h4-5,12-15H,6-11H2,1-3H3,(H2,27,32)(H,28,29).
What are the key properties of 4-(2-fluoro-5-methylanilino)-7-(2-methoxyethoxy)-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide?
4-(2-fluoro-5-methylanilino)-7-(2-methoxyethoxy)-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide has a molecular weight of 467.55 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-5-methylanilino)-7-(2-methoxyethoxy)-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide is sourced from PubChem (CID 24759663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).