2-[4-[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)methylamino]phenyl]-3-phenylpropanoic acid

C23H22N4O2 — CID 19975742

IUPAC2-[4-[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)methylamino]phenyl]-3-phenylpropanoic acid
SMILESCc1cc(CNc2ccc(C(Cc3ccccc3)C(=O)O)cc2)n2nccc2n1
InChIInChI=1S/C23H22N4O2/c1-16-13-20(27-22(26-16)11-12-25-27)15-24-19-9-7-18(8-10-19)21(23(28)29)14-17-5-3-2-4-6-17/h2-13,21,24H,14-15H2,1H3,(H,28,29)
InChIKeyXUFXJNBLGPQXQJ-UHFFFAOYSA-N
MW386.46 g/mol
LogP4.06
Rot. Bonds7

About 2-[4-[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)methylamino]phenyl]-3-phenylpropanoic acid

2-[4-[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)methylamino]phenyl]-3-phenylpropanoic acid (PubChem CID 19975742) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 2-[4-[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)methylamino]phenyl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[4-[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)methylamino]phenyl]-3-phenylpropanoic acid
PubChem CID19975742
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC Name2-[4-[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)methylamino]phenyl]-3-phenylpropanoic acid
SMILESCc1cc(CNc2ccc(C(Cc3ccccc3)C(=O)O)cc2)n2nccc2n1
InChIInChI=1S/C23H22N4O2/c1-16-13-20(27-22(26-16)11-12-25-27)15-24-19-9-7-18(8-10-19)21(23(28)29)14-17-5-3-2-4-6-17/h2-13,21,24H,14-15H2,1H3,(H,28,29)
InChIKeyXUFXJNBLGPQXQJ-UHFFFAOYSA-N
XLogP4.06
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)methylamino]phenyl]-3-phenylpropanoic acid?
The IUPAC name of 2-[4-[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)methylamino]phenyl]-3-phenylpropanoic acid (CID 19975742) is 2-[4-[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)methylamino]phenyl]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[4-[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)methylamino]phenyl]-3-phenylpropanoic acid?
The canonical SMILES for 2-[4-[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)methylamino]phenyl]-3-phenylpropanoic acid is Cc1cc(CNc2ccc(C(Cc3ccccc3)C(=O)O)cc2)n2nccc2n1.
What is the InChIKey of 2-[4-[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)methylamino]phenyl]-3-phenylpropanoic acid?
The InChIKey is XUFXJNBLGPQXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2/c1-16-13-20(27-22(26-16)11-12-25-27)15-24-19-9-7-18(8-10-19)21(23(28)29)14-17-5-3-2-4-6-17/h2-13,21,24H,14-15H2,1H3,(H,28,29).
What are the key properties of 2-[4-[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)methylamino]phenyl]-3-phenylpropanoic acid?
2-[4-[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)methylamino]phenyl]-3-phenylpropanoic acid has a molecular weight of 386.46 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)methylamino]phenyl]-3-phenylpropanoic acid is sourced from PubChem (CID 19975742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).