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

C25H20N6O5 — CID 57335969

IUPACmethyl 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-cyanobenzoate
SMILESCOC(=O)c1cc(C#N)cc(Nc2c(C(N)=O)cnc3cc(-c4cnc(OC)nc4OC)ccc23)c1
InChIInChI=1S/C25H20N6O5/c1-34-23-18(11-29-25(31-23)36-3)14-4-5-17-20(9-14)28-12-19(22(27)32)21(17)30-16-7-13(10-26)6-15(8-16)24(33)35-2/h4-9,11-12H,1-3H3,(H2,27,32)(H,28,30)
InChIKeyYDVTVLIXKFWNTJ-UHFFFAOYSA-N
MW484.47 g/mol
LogP3.21
Rot. Bonds7

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

methyl 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-cyanobenzoate (PubChem CID 57335969) has the molecular formula C25H20N6O5 and a molecular weight of 484.47 g/mol. Its IUPAC name is methyl 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-cyanobenzoate.

Molecular Properties

Compound Namemethyl 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-cyanobenzoate
PubChem CID57335969
Molecular FormulaC25H20N6O5
Molecular Weight484.47 g/mol
Exact Mass484.15
IUPAC Namemethyl 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-cyanobenzoate
SMILESCOC(=O)c1cc(C#N)cc(Nc2c(C(N)=O)cnc3cc(-c4cnc(OC)nc4OC)ccc23)c1
InChIInChI=1S/C25H20N6O5/c1-34-23-18(11-29-25(31-23)36-3)14-4-5-17-20(9-14)28-12-19(22(27)32)21(17)30-16-7-13(10-26)6-15(8-16)24(33)35-2/h4-9,11-12H,1-3H3,(H2,27,32)(H,28,30)
InChIKeyYDVTVLIXKFWNTJ-UHFFFAOYSA-N
XLogP3.21
TPSA162.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.47
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-cyanobenzoate?
The IUPAC name of methyl 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-cyanobenzoate (CID 57335969) is methyl 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-cyanobenzoate.
What is the SMILES notation for methyl 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-cyanobenzoate?
The canonical SMILES for methyl 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-cyanobenzoate is COC(=O)c1cc(C#N)cc(Nc2c(C(N)=O)cnc3cc(-c4cnc(OC)nc4OC)ccc23)c1.
What is the InChIKey of methyl 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-cyanobenzoate?
The InChIKey is YDVTVLIXKFWNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O5/c1-34-23-18(11-29-25(31-23)36-3)14-4-5-17-20(9-14)28-12-19(22(27)32)21(17)30-16-7-13(10-26)6-15(8-16)24(33)35-2/h4-9,11-12H,1-3H3,(H2,27,32)(H,28,30).
What are the key properties of methyl 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-cyanobenzoate?
methyl 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-cyanobenzoate has a molecular weight of 484.47 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-cyanobenzoate is sourced from PubChem (CID 57335969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).