3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]propanoic acid

C19H21ClN6O2 — CID 69242054

IUPAC3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]propanoic acid
SMILESCc1ccc(Cl)cc1N1CCN(c2ncnc3n[nH]c(CCC(=O)O)c23)CC1
InChIInChI=1S/C19H21ClN6O2/c1-12-2-3-13(20)10-15(12)25-6-8-26(9-7-25)19-17-14(4-5-16(27)28)23-24-18(17)21-11-22-19/h2-3,10-11H,4-9H2,1H3,(H,27,28)(H,21,22,23,24)
InChIKeyUGTLNWHSTJEXDT-UHFFFAOYSA-N
MW400.87 g/mol
LogP2.66
Rot. Bonds5

About 3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]propanoic acid

3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]propanoic acid (PubChem CID 69242054) has the molecular formula C19H21ClN6O2 and a molecular weight of 400.87 g/mol. Its IUPAC name is 3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]propanoic acid
PubChem CID69242054
Molecular FormulaC19H21ClN6O2
Molecular Weight400.87 g/mol
Exact Mass400.14
IUPAC Name3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]propanoic acid
SMILESCc1ccc(Cl)cc1N1CCN(c2ncnc3n[nH]c(CCC(=O)O)c23)CC1
InChIInChI=1S/C19H21ClN6O2/c1-12-2-3-13(20)10-15(12)25-6-8-26(9-7-25)19-17-14(4-5-16(27)28)23-24-18(17)21-11-22-19/h2-3,10-11H,4-9H2,1H3,(H,27,28)(H,21,22,23,24)
InChIKeyUGTLNWHSTJEXDT-UHFFFAOYSA-N
XLogP2.66
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]propanoic acid?
The IUPAC name of 3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]propanoic acid (CID 69242054) is 3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]propanoic acid?
The canonical SMILES for 3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]propanoic acid is Cc1ccc(Cl)cc1N1CCN(c2ncnc3n[nH]c(CCC(=O)O)c23)CC1.
What is the InChIKey of 3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]propanoic acid?
The InChIKey is UGTLNWHSTJEXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6O2/c1-12-2-3-13(20)10-15(12)25-6-8-26(9-7-25)19-17-14(4-5-16(27)28)23-24-18(17)21-11-22-19/h2-3,10-11H,4-9H2,1H3,(H,27,28)(H,21,22,23,24).
What are the key properties of 3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]propanoic acid?
3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]propanoic acid has a molecular weight of 400.87 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]propanoic acid is sourced from PubChem (CID 69242054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).