methyl 3-[4-[5-amino-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluoroanilino]propanoate

C25H24FN5O2 — CID 139325003

IUPACmethyl 3-[4-[5-amino-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluoroanilino]propanoate
SMILESCOC(=O)CCNc1ccc(-c2ccc(N)c(NCc3ccc4ncccc4c3)n2)cc1F
InChIInChI=1S/C25H24FN5O2/c1-33-24(32)10-12-29-23-8-5-18(14-19(23)26)22-9-6-20(27)25(31-22)30-15-16-4-7-21-17(13-16)3-2-11-28-21/h2-9,11,13-14,29H,10,12,15,27H2,1H3,(H,30,31)
InChIKeySPBDFKVISRBLGI-UHFFFAOYSA-N
MW445.50 g/mol
LogP4.61
Rot. Bonds8

About methyl 3-[4-[5-amino-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluoroanilino]propanoate

methyl 3-[4-[5-amino-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluoroanilino]propanoate (PubChem CID 139325003) has the molecular formula C25H24FN5O2 and a molecular weight of 445.50 g/mol. Its IUPAC name is methyl 3-[4-[5-amino-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluoroanilino]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[5-amino-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluoroanilino]propanoate
PubChem CID139325003
Molecular FormulaC25H24FN5O2
Molecular Weight445.50 g/mol
Exact Mass445.19
IUPAC Namemethyl 3-[4-[5-amino-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluoroanilino]propanoate
SMILESCOC(=O)CCNc1ccc(-c2ccc(N)c(NCc3ccc4ncccc4c3)n2)cc1F
InChIInChI=1S/C25H24FN5O2/c1-33-24(32)10-12-29-23-8-5-18(14-19(23)26)22-9-6-20(27)25(31-22)30-15-16-4-7-21-17(13-16)3-2-11-28-21/h2-9,11,13-14,29H,10,12,15,27H2,1H3,(H,30,31)
InChIKeySPBDFKVISRBLGI-UHFFFAOYSA-N
XLogP4.61
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 3-[4-[5-amino-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluoroanilino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[5-amino-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluoroanilino]propanoate?
The IUPAC name of methyl 3-[4-[5-amino-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluoroanilino]propanoate (CID 139325003) is methyl 3-[4-[5-amino-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluoroanilino]propanoate.
What is the SMILES notation for methyl 3-[4-[5-amino-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluoroanilino]propanoate?
The canonical SMILES for methyl 3-[4-[5-amino-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluoroanilino]propanoate is COC(=O)CCNc1ccc(-c2ccc(N)c(NCc3ccc4ncccc4c3)n2)cc1F.
What is the InChIKey of methyl 3-[4-[5-amino-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluoroanilino]propanoate?
The InChIKey is SPBDFKVISRBLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O2/c1-33-24(32)10-12-29-23-8-5-18(14-19(23)26)22-9-6-20(27)25(31-22)30-15-16-4-7-21-17(13-16)3-2-11-28-21/h2-9,11,13-14,29H,10,12,15,27H2,1H3,(H,30,31).
What are the key properties of methyl 3-[4-[5-amino-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluoroanilino]propanoate?
methyl 3-[4-[5-amino-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluoroanilino]propanoate has a molecular weight of 445.50 g/mol, XLogP of 4.61, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[5-amino-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluoroanilino]propanoate is sourced from PubChem (CID 139325003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).