2-[[2-(quinolin-6-ylamino)pyrimidin-4-yl]amino]benzoic acid

C20H15N5O2 — CID 23647266

IUPAC2-[[2-(quinolin-6-ylamino)pyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccnc(Nc2ccc3ncccc3c2)n1
InChIInChI=1S/C20H15N5O2/c26-19(27)15-5-1-2-6-17(15)24-18-9-11-22-20(25-18)23-14-7-8-16-13(12-14)4-3-10-21-16/h1-12H,(H,26,27)(H2,22,23,24,25)
InChIKeyRUTGXLQTYXQADL-UHFFFAOYSA-N
MW357.37 g/mol
LogP4.21
Rot. Bonds5

About 2-[[2-(quinolin-6-ylamino)pyrimidin-4-yl]amino]benzoic acid

2-[[2-(quinolin-6-ylamino)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 23647266) has the molecular formula C20H15N5O2 and a molecular weight of 357.37 g/mol. Its IUPAC name is 2-[[2-(quinolin-6-ylamino)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(quinolin-6-ylamino)pyrimidin-4-yl]amino]benzoic acid
PubChem CID23647266
Molecular FormulaC20H15N5O2
Molecular Weight357.37 g/mol
Exact Mass357.12
IUPAC Name2-[[2-(quinolin-6-ylamino)pyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccnc(Nc2ccc3ncccc3c2)n1
InChIInChI=1S/C20H15N5O2/c26-19(27)15-5-1-2-6-17(15)24-18-9-11-22-20(25-18)23-14-7-8-16-13(12-14)4-3-10-21-16/h1-12H,(H,26,27)(H2,22,23,24,25)
InChIKeyRUTGXLQTYXQADL-UHFFFAOYSA-N
XLogP4.21
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(quinolin-6-ylamino)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 2-[[2-(quinolin-6-ylamino)pyrimidin-4-yl]amino]benzoic acid (CID 23647266) is 2-[[2-(quinolin-6-ylamino)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(quinolin-6-ylamino)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(quinolin-6-ylamino)pyrimidin-4-yl]amino]benzoic acid is O=C(O)c1ccccc1Nc1ccnc(Nc2ccc3ncccc3c2)n1.
What is the InChIKey of 2-[[2-(quinolin-6-ylamino)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is RUTGXLQTYXQADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O2/c26-19(27)15-5-1-2-6-17(15)24-18-9-11-22-20(25-18)23-14-7-8-16-13(12-14)4-3-10-21-16/h1-12H,(H,26,27)(H2,22,23,24,25).
What are the key properties of 2-[[2-(quinolin-6-ylamino)pyrimidin-4-yl]amino]benzoic acid?
2-[[2-(quinolin-6-ylamino)pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 357.37 g/mol, XLogP of 4.21, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(quinolin-6-ylamino)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 23647266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).