2-[N-(2-aminoethyl)-4-(3-quinolin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)anilino]acetic acid

C25H22N6O2 — CID 118900239

IUPAC2-[N-(2-aminoethyl)-4-(3-quinolin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)anilino]acetic acid
SMILESNCCN(CC(=O)O)c1ccc(-c2cnc3c(-c4ccnc5ccccc45)cnn3c2)cc1
InChIInChI=1S/C25H22N6O2/c26-10-12-30(16-24(32)33)19-7-5-17(6-8-19)18-13-28-25-22(14-29-31(25)15-18)20-9-11-27-23-4-2-1-3-21(20)23/h1-9,11,13-15H,10,12,16,26H2,(H,32,33)
InChIKeyBGOLQBFQGZAOIX-UHFFFAOYSA-N
MW438.49 g/mol
LogP3.46
Rot. Bonds7

About 2-[N-(2-aminoethyl)-4-(3-quinolin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)anilino]acetic acid

2-[N-(2-aminoethyl)-4-(3-quinolin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)anilino]acetic acid (PubChem CID 118900239) has the molecular formula C25H22N6O2 and a molecular weight of 438.49 g/mol. Its IUPAC name is 2-[N-(2-aminoethyl)-4-(3-quinolin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)anilino]acetic acid.

Molecular Properties

Compound Name2-[N-(2-aminoethyl)-4-(3-quinolin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)anilino]acetic acid
PubChem CID118900239
Molecular FormulaC25H22N6O2
Molecular Weight438.49 g/mol
Exact Mass438.18
IUPAC Name2-[N-(2-aminoethyl)-4-(3-quinolin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)anilino]acetic acid
SMILESNCCN(CC(=O)O)c1ccc(-c2cnc3c(-c4ccnc5ccccc45)cnn3c2)cc1
InChIInChI=1S/C25H22N6O2/c26-10-12-30(16-24(32)33)19-7-5-17(6-8-19)18-13-28-25-22(14-29-31(25)15-18)20-9-11-27-23-4-2-1-3-21(20)23/h1-9,11,13-15H,10,12,16,26H2,(H,32,33)
InChIKeyBGOLQBFQGZAOIX-UHFFFAOYSA-N
XLogP3.46
TPSA109.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-aminoethyl)-4-(3-quinolin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)anilino]acetic acid?
The IUPAC name of 2-[N-(2-aminoethyl)-4-(3-quinolin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)anilino]acetic acid (CID 118900239) is 2-[N-(2-aminoethyl)-4-(3-quinolin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)anilino]acetic acid.
What is the SMILES notation for 2-[N-(2-aminoethyl)-4-(3-quinolin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)anilino]acetic acid?
The canonical SMILES for 2-[N-(2-aminoethyl)-4-(3-quinolin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)anilino]acetic acid is NCCN(CC(=O)O)c1ccc(-c2cnc3c(-c4ccnc5ccccc45)cnn3c2)cc1.
What is the InChIKey of 2-[N-(2-aminoethyl)-4-(3-quinolin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)anilino]acetic acid?
The InChIKey is BGOLQBFQGZAOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O2/c26-10-12-30(16-24(32)33)19-7-5-17(6-8-19)18-13-28-25-22(14-29-31(25)15-18)20-9-11-27-23-4-2-1-3-21(20)23/h1-9,11,13-15H,10,12,16,26H2,(H,32,33).
What are the key properties of 2-[N-(2-aminoethyl)-4-(3-quinolin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)anilino]acetic acid?
2-[N-(2-aminoethyl)-4-(3-quinolin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)anilino]acetic acid has a molecular weight of 438.49 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-aminoethyl)-4-(3-quinolin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)anilino]acetic acid is sourced from PubChem (CID 118900239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).