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

C26H26N6O5 — CID 71610563

IUPAC3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-(propylamino)benzoic acid
SMILESCCCNc1cc(Nc2c(C(N)=O)cnc3cc(-c4cnc(OC)nc4OC)ccc23)cc(C(=O)O)c1
InChIInChI=1S/C26H26N6O5/c1-4-7-28-16-8-15(25(34)35)9-17(11-16)31-22-18-6-5-14(10-21(18)29-13-20(22)23(27)33)19-12-30-26(37-3)32-24(19)36-2/h5-6,8-13,28H,4,7H2,1-3H3,(H2,27,33)(H,29,31)(H,34,35)
InChIKeyODSFQQNGADSTNB-UHFFFAOYSA-N
MW502.53 g/mol
LogP4.07
Rot. Bonds10

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

3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-(propylamino)benzoic acid (PubChem CID 71610563) has the molecular formula C26H26N6O5 and a molecular weight of 502.53 g/mol. Its IUPAC name is 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-(propylamino)benzoic acid.

Molecular Properties

Compound Name3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-(propylamino)benzoic acid
PubChem CID71610563
Molecular FormulaC26H26N6O5
Molecular Weight502.53 g/mol
Exact Mass502.20
IUPAC Name3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-(propylamino)benzoic acid
SMILESCCCNc1cc(Nc2c(C(N)=O)cnc3cc(-c4cnc(OC)nc4OC)ccc23)cc(C(=O)O)c1
InChIInChI=1S/C26H26N6O5/c1-4-7-28-16-8-15(25(34)35)9-17(11-16)31-22-18-6-5-14(10-21(18)29-13-20(22)23(27)33)19-12-30-26(37-3)32-24(19)36-2/h5-6,8-13,28H,4,7H2,1-3H3,(H2,27,33)(H,29,31)(H,34,35)
InChIKeyODSFQQNGADSTNB-UHFFFAOYSA-N
XLogP4.07
TPSA161.58 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.53
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-(propylamino)benzoic acid?
The IUPAC name of 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-(propylamino)benzoic acid (CID 71610563) is 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-(propylamino)benzoic acid.
What is the SMILES notation for 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-(propylamino)benzoic acid?
The canonical SMILES for 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-(propylamino)benzoic acid is CCCNc1cc(Nc2c(C(N)=O)cnc3cc(-c4cnc(OC)nc4OC)ccc23)cc(C(=O)O)c1.
What is the InChIKey of 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-(propylamino)benzoic acid?
The InChIKey is ODSFQQNGADSTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O5/c1-4-7-28-16-8-15(25(34)35)9-17(11-16)31-22-18-6-5-14(10-21(18)29-13-20(22)23(27)33)19-12-30-26(37-3)32-24(19)36-2/h5-6,8-13,28H,4,7H2,1-3H3,(H2,27,33)(H,29,31)(H,34,35).
What are the key properties of 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-(propylamino)benzoic acid?
3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-(propylamino)benzoic acid has a molecular weight of 502.53 g/mol, XLogP of 4.07, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-(propylamino)benzoic acid is sourced from PubChem (CID 71610563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).