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

C29H29N5O5S — CID 71612431

IUPAC3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-cyclohexylsulfanylbenzoic acid
SMILESCOc1ncc(-c2ccc3c(Nc4cc(SC5CCCCC5)cc(C(=O)O)c4)c(C(N)=O)cnc3c2)c(OC)n1
InChIInChI=1S/C29H29N5O5S/c1-38-27-22(14-32-29(34-27)39-2)16-8-9-21-24(12-16)31-15-23(26(30)35)25(21)33-18-10-17(28(36)37)11-20(13-18)40-19-6-4-3-5-7-19/h8-15,19H,3-7H2,1-2H3,(H2,30,35)(H,31,33)(H,36,37)
InChIKeyOQXOKXHJWQCOAA-UHFFFAOYSA-N
MW559.65 g/mol
LogP5.67
Rot. Bonds9

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

3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-cyclohexylsulfanylbenzoic acid (PubChem CID 71612431) has the molecular formula C29H29N5O5S and a molecular weight of 559.65 g/mol. Its IUPAC name is 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-cyclohexylsulfanylbenzoic acid.

Molecular Properties

Compound Name3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-cyclohexylsulfanylbenzoic acid
PubChem CID71612431
Molecular FormulaC29H29N5O5S
Molecular Weight559.65 g/mol
Exact Mass559.19
IUPAC Name3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-cyclohexylsulfanylbenzoic acid
SMILESCOc1ncc(-c2ccc3c(Nc4cc(SC5CCCCC5)cc(C(=O)O)c4)c(C(N)=O)cnc3c2)c(OC)n1
InChIInChI=1S/C29H29N5O5S/c1-38-27-22(14-32-29(34-27)39-2)16-8-9-21-24(12-16)31-15-23(26(30)35)25(21)33-18-10-17(28(36)37)11-20(13-18)40-19-6-4-3-5-7-19/h8-15,19H,3-7H2,1-2H3,(H2,30,35)(H,31,33)(H,36,37)
InChIKeyOQXOKXHJWQCOAA-UHFFFAOYSA-N
XLogP5.67
TPSA149.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.65
LogP ≤ 55.67
H-Bond Donors ≤ 53
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-cyclohexylsulfanylbenzoic acid?
The IUPAC name of 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-cyclohexylsulfanylbenzoic acid (CID 71612431) is 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-cyclohexylsulfanylbenzoic acid.
What is the SMILES notation for 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-cyclohexylsulfanylbenzoic acid?
The canonical SMILES for 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-cyclohexylsulfanylbenzoic acid is COc1ncc(-c2ccc3c(Nc4cc(SC5CCCCC5)cc(C(=O)O)c4)c(C(N)=O)cnc3c2)c(OC)n1.
What is the InChIKey of 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-cyclohexylsulfanylbenzoic acid?
The InChIKey is OQXOKXHJWQCOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O5S/c1-38-27-22(14-32-29(34-27)39-2)16-8-9-21-24(12-16)31-15-23(26(30)35)25(21)33-18-10-17(28(36)37)11-20(13-18)40-19-6-4-3-5-7-19/h8-15,19H,3-7H2,1-2H3,(H2,30,35)(H,31,33)(H,36,37).
What are the key properties of 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-cyclohexylsulfanylbenzoic acid?
3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-cyclohexylsulfanylbenzoic acid has a molecular weight of 559.65 g/mol, XLogP of 5.67, 9 rotatable bonds, 3 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-cyclohexylsulfanylbenzoic acid is sourced from PubChem (CID 71612431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).