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

C26H25N5O5 — CID 71611640

IUPAC2-[3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]phenyl]-2-methylpropanoic acid
SMILESCOc1ncc(-c2ccc3c(Nc4cccc(C(C)(C)C(=O)O)c4)c(C(N)=O)cnc3c2)c(OC)n1
InChIInChI=1S/C26H25N5O5/c1-26(2,24(33)34)15-6-5-7-16(11-15)30-21-17-9-8-14(10-20(17)28-13-19(21)22(27)32)18-12-29-25(36-4)31-23(18)35-3/h5-13H,1-4H3,(H2,27,32)(H,28,30)(H,33,34)
InChIKeyZGFLYYBGTXCBDG-UHFFFAOYSA-N
MW487.52 g/mol
LogP3.91
Rot. Bonds8

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

2-[3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]phenyl]-2-methylpropanoic acid (PubChem CID 71611640) has the molecular formula C26H25N5O5 and a molecular weight of 487.52 g/mol. Its IUPAC name is 2-[3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]phenyl]-2-methylpropanoic acid
PubChem CID71611640
Molecular FormulaC26H25N5O5
Molecular Weight487.52 g/mol
Exact Mass487.19
IUPAC Name2-[3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]phenyl]-2-methylpropanoic acid
SMILESCOc1ncc(-c2ccc3c(Nc4cccc(C(C)(C)C(=O)O)c4)c(C(N)=O)cnc3c2)c(OC)n1
InChIInChI=1S/C26H25N5O5/c1-26(2,24(33)34)15-6-5-7-16(11-15)30-21-17-9-8-14(10-20(17)28-13-19(21)22(27)32)18-12-29-25(36-4)31-23(18)35-3/h5-13H,1-4H3,(H2,27,32)(H,28,30)(H,33,34)
InChIKeyZGFLYYBGTXCBDG-UHFFFAOYSA-N
XLogP3.91
TPSA149.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.52
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]phenyl]-2-methylpropanoic acid (CID 71611640) is 2-[3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]phenyl]-2-methylpropanoic acid is COc1ncc(-c2ccc3c(Nc4cccc(C(C)(C)C(=O)O)c4)c(C(N)=O)cnc3c2)c(OC)n1.
What is the InChIKey of 2-[3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]phenyl]-2-methylpropanoic acid?
The InChIKey is ZGFLYYBGTXCBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O5/c1-26(2,24(33)34)15-6-5-7-16(11-15)30-21-17-9-8-14(10-20(17)28-13-19(21)22(27)32)18-12-29-25(36-4)31-23(18)35-3/h5-13H,1-4H3,(H2,27,32)(H,28,30)(H,33,34).
What are the key properties of 2-[3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]phenyl]-2-methylpropanoic acid?
2-[3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]phenyl]-2-methylpropanoic acid has a molecular weight of 487.52 g/mol, XLogP of 3.91, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 71611640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).