methyl 3-[(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-5-morpholin-4-ylbenzoate

C27H25FN4O3 — CID 59631305

IUPACmethyl 3-[(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-5-morpholin-4-ylbenzoate
SMILESCOC(=O)c1cc(Nc2c(C)c(-c3ccccn3)nc3cc(F)ccc23)cc(N2CCOCC2)c1
InChIInChI=1S/C27H25FN4O3/c1-17-25(22-7-6-19(28)15-24(22)31-26(17)23-5-3-4-8-29-23)30-20-13-18(27(33)34-2)14-21(16-20)32-9-11-35-12-10-32/h3-8,13-16H,9-12H2,1-2H3,(H,30,31)
InChIKeyBGRNPFYVPPEHQT-UHFFFAOYSA-N
MW472.52 g/mol
LogP5.11
Rot. Bonds5

About methyl 3-[(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-5-morpholin-4-ylbenzoate

methyl 3-[(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-5-morpholin-4-ylbenzoate (PubChem CID 59631305) has the molecular formula C27H25FN4O3 and a molecular weight of 472.52 g/mol. Its IUPAC name is methyl 3-[(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-5-morpholin-4-ylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-5-morpholin-4-ylbenzoate
PubChem CID59631305
Molecular FormulaC27H25FN4O3
Molecular Weight472.52 g/mol
Exact Mass472.19
IUPAC Namemethyl 3-[(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-5-morpholin-4-ylbenzoate
SMILESCOC(=O)c1cc(Nc2c(C)c(-c3ccccn3)nc3cc(F)ccc23)cc(N2CCOCC2)c1
InChIInChI=1S/C27H25FN4O3/c1-17-25(22-7-6-19(28)15-24(22)31-26(17)23-5-3-4-8-29-23)30-20-13-18(27(33)34-2)14-21(16-20)32-9-11-35-12-10-32/h3-8,13-16H,9-12H2,1-2H3,(H,30,31)
InChIKeyBGRNPFYVPPEHQT-UHFFFAOYSA-N
XLogP5.11
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.52
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-5-morpholin-4-ylbenzoate?
The IUPAC name of methyl 3-[(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-5-morpholin-4-ylbenzoate (CID 59631305) is methyl 3-[(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-5-morpholin-4-ylbenzoate.
What is the SMILES notation for methyl 3-[(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-5-morpholin-4-ylbenzoate?
The canonical SMILES for methyl 3-[(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-5-morpholin-4-ylbenzoate is COC(=O)c1cc(Nc2c(C)c(-c3ccccn3)nc3cc(F)ccc23)cc(N2CCOCC2)c1.
What is the InChIKey of methyl 3-[(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-5-morpholin-4-ylbenzoate?
The InChIKey is BGRNPFYVPPEHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O3/c1-17-25(22-7-6-19(28)15-24(22)31-26(17)23-5-3-4-8-29-23)30-20-13-18(27(33)34-2)14-21(16-20)32-9-11-35-12-10-32/h3-8,13-16H,9-12H2,1-2H3,(H,30,31).
What are the key properties of methyl 3-[(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-5-morpholin-4-ylbenzoate?
methyl 3-[(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-5-morpholin-4-ylbenzoate has a molecular weight of 472.52 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-5-morpholin-4-ylbenzoate is sourced from PubChem (CID 59631305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).