2-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]acetic acid

C24H23FN6O3 — CID 155281171

IUPAC2-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]acetic acid
SMILESCOc1cccc(F)c1-c1ncc2[nH]nc(-c3ccc(N4CCN(CC(=O)O)CC4)cc3)c2n1
InChIInChI=1S/C24H23FN6O3/c1-34-19-4-2-3-17(25)21(19)24-26-13-18-23(27-24)22(29-28-18)15-5-7-16(8-6-15)31-11-9-30(10-12-31)14-20(32)33/h2-8,13H,9-12,14H2,1H3,(H,28,29)(H,32,33)
InChIKeyRVAHSDBJGHKQIA-UHFFFAOYSA-N
MW462.49 g/mol
LogP3.04
Rot. Bonds6

About 2-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]acetic acid

2-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]acetic acid (PubChem CID 155281171) has the molecular formula C24H23FN6O3 and a molecular weight of 462.49 g/mol. Its IUPAC name is 2-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]acetic acid
PubChem CID155281171
Molecular FormulaC24H23FN6O3
Molecular Weight462.49 g/mol
Exact Mass462.18
IUPAC Name2-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]acetic acid
SMILESCOc1cccc(F)c1-c1ncc2[nH]nc(-c3ccc(N4CCN(CC(=O)O)CC4)cc3)c2n1
InChIInChI=1S/C24H23FN6O3/c1-34-19-4-2-3-17(25)21(19)24-26-13-18-23(27-24)22(29-28-18)15-5-7-16(8-6-15)31-11-9-30(10-12-31)14-20(32)33/h2-8,13H,9-12,14H2,1H3,(H,28,29)(H,32,33)
InChIKeyRVAHSDBJGHKQIA-UHFFFAOYSA-N
XLogP3.04
TPSA107.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]acetic acid (CID 155281171) is 2-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]acetic acid is COc1cccc(F)c1-c1ncc2[nH]nc(-c3ccc(N4CCN(CC(=O)O)CC4)cc3)c2n1.
What is the InChIKey of 2-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]acetic acid?
The InChIKey is RVAHSDBJGHKQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O3/c1-34-19-4-2-3-17(25)21(19)24-26-13-18-23(27-24)22(29-28-18)15-5-7-16(8-6-15)31-11-9-30(10-12-31)14-20(32)33/h2-8,13H,9-12,14H2,1H3,(H,28,29)(H,32,33).
What are the key properties of 2-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]acetic acid?
2-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]acetic acid has a molecular weight of 462.49 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 155281171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).