5-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-2-(furan-3-yl)benzoic acid

C27H21N5O6 — CID 57335549

IUPAC5-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-2-(furan-3-yl)benzoic acid
SMILESCOc1ncc(-c2ccc3c(Nc4ccc(-c5ccoc5)c(C(=O)O)c4)c(C(N)=O)cnc3c2)c(OC)n1
InChIInChI=1S/C27H21N5O6/c1-36-25-20(11-30-27(32-25)37-2)14-3-5-18-22(9-14)29-12-21(24(28)33)23(18)31-16-4-6-17(15-7-8-38-13-15)19(10-16)26(34)35/h3-13H,1-2H3,(H2,28,33)(H,29,31)(H,34,35)
InChIKeyMRFILNUXAOYPLW-UHFFFAOYSA-N
MW511.49 g/mol
LogP4.51
Rot. Bonds8

About 5-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-2-(furan-3-yl)benzoic acid

5-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-2-(furan-3-yl)benzoic acid (PubChem CID 57335549) has the molecular formula C27H21N5O6 and a molecular weight of 511.49 g/mol. Its IUPAC name is 5-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-2-(furan-3-yl)benzoic acid.

Molecular Properties

Compound Name5-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-2-(furan-3-yl)benzoic acid
PubChem CID57335549
Molecular FormulaC27H21N5O6
Molecular Weight511.49 g/mol
Exact Mass511.15
IUPAC Name5-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-2-(furan-3-yl)benzoic acid
SMILESCOc1ncc(-c2ccc3c(Nc4ccc(-c5ccoc5)c(C(=O)O)c4)c(C(N)=O)cnc3c2)c(OC)n1
InChIInChI=1S/C27H21N5O6/c1-36-25-20(11-30-27(32-25)37-2)14-3-5-18-22(9-14)29-12-21(24(28)33)23(18)31-16-4-6-17(15-7-8-38-13-15)19(10-16)26(34)35/h3-13H,1-2H3,(H2,28,33)(H,29,31)(H,34,35)
InChIKeyMRFILNUXAOYPLW-UHFFFAOYSA-N
XLogP4.51
TPSA162.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.49
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-2-(furan-3-yl)benzoic acid?
The IUPAC name of 5-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-2-(furan-3-yl)benzoic acid (CID 57335549) is 5-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-2-(furan-3-yl)benzoic acid.
What is the SMILES notation for 5-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-2-(furan-3-yl)benzoic acid?
The canonical SMILES for 5-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-2-(furan-3-yl)benzoic acid is COc1ncc(-c2ccc3c(Nc4ccc(-c5ccoc5)c(C(=O)O)c4)c(C(N)=O)cnc3c2)c(OC)n1.
What is the InChIKey of 5-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-2-(furan-3-yl)benzoic acid?
The InChIKey is MRFILNUXAOYPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O6/c1-36-25-20(11-30-27(32-25)37-2)14-3-5-18-22(9-14)29-12-21(24(28)33)23(18)31-16-4-6-17(15-7-8-38-13-15)19(10-16)26(34)35/h3-13H,1-2H3,(H2,28,33)(H,29,31)(H,34,35).
What are the key properties of 5-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-2-(furan-3-yl)benzoic acid?
5-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-2-(furan-3-yl)benzoic acid has a molecular weight of 511.49 g/mol, XLogP of 4.51, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-2-(furan-3-yl)benzoic acid is sourced from PubChem (CID 57335549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).