2-amino-3-[4-[7-[3-(dimethylamino)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]propanoic acid

C23H24N6O2 — CID 45488806

IUPAC2-amino-3-[4-[7-[3-(dimethylamino)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]propanoic acid
SMILESCN(C)c1cccc(Nc2cc(-c3ccc(CC(N)C(=O)O)cc3)nc3ccnn23)c1
InChIInChI=1S/C23H24N6O2/c1-28(2)18-5-3-4-17(13-18)26-22-14-20(27-21-10-11-25-29(21)22)16-8-6-15(7-9-16)12-19(24)23(30)31/h3-11,13-14,19,26H,12,24H2,1-2H3,(H,30,31)
InChIKeyRQIYHMNBFZFDNN-UHFFFAOYSA-N
MW416.49 g/mol
LogP3.16
Rot. Bonds7

About 2-amino-3-[4-[7-[3-(dimethylamino)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]propanoic acid

2-amino-3-[4-[7-[3-(dimethylamino)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]propanoic acid (PubChem CID 45488806) has the molecular formula C23H24N6O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is 2-amino-3-[4-[7-[3-(dimethylamino)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-[7-[3-(dimethylamino)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]propanoic acid
PubChem CID45488806
Molecular FormulaC23H24N6O2
Molecular Weight416.49 g/mol
Exact Mass416.20
IUPAC Name2-amino-3-[4-[7-[3-(dimethylamino)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]propanoic acid
SMILESCN(C)c1cccc(Nc2cc(-c3ccc(CC(N)C(=O)O)cc3)nc3ccnn23)c1
InChIInChI=1S/C23H24N6O2/c1-28(2)18-5-3-4-17(13-18)26-22-14-20(27-21-10-11-25-29(21)22)16-8-6-15(7-9-16)12-19(24)23(30)31/h3-11,13-14,19,26H,12,24H2,1-2H3,(H,30,31)
InChIKeyRQIYHMNBFZFDNN-UHFFFAOYSA-N
XLogP3.16
TPSA108.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[7-[3-(dimethylamino)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-[7-[3-(dimethylamino)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]propanoic acid (CID 45488806) is 2-amino-3-[4-[7-[3-(dimethylamino)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-[7-[3-(dimethylamino)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-[7-[3-(dimethylamino)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]propanoic acid is CN(C)c1cccc(Nc2cc(-c3ccc(CC(N)C(=O)O)cc3)nc3ccnn23)c1.
What is the InChIKey of 2-amino-3-[4-[7-[3-(dimethylamino)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]propanoic acid?
The InChIKey is RQIYHMNBFZFDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2/c1-28(2)18-5-3-4-17(13-18)26-22-14-20(27-21-10-11-25-29(21)22)16-8-6-15(7-9-16)12-19(24)23(30)31/h3-11,13-14,19,26H,12,24H2,1-2H3,(H,30,31).
What are the key properties of 2-amino-3-[4-[7-[3-(dimethylamino)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]propanoic acid?
2-amino-3-[4-[7-[3-(dimethylamino)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]propanoic acid has a molecular weight of 416.49 g/mol, XLogP of 3.16, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[7-[3-(dimethylamino)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]propanoic acid is sourced from PubChem (CID 45488806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).