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

C23H22FN7O2 — CID 134326996

IUPAC1-[4-[5-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone
SMILESCOc1cccc(F)c1-c1ncc2[nH]nc(-c3ccc(N4CCN(C(C)=O)CC4)nc3)c2n1
InChIInChI=1S/C23H22FN7O2/c1-14(32)30-8-10-31(11-9-30)19-7-6-15(12-25-19)21-22-17(28-29-21)13-26-23(27-22)20-16(24)4-3-5-18(20)33-2/h3-7,12-13H,8-11H2,1-2H3,(H,28,29)
InChIKeyXQLOIZSOAOFKEY-UHFFFAOYSA-N
MW447.47 g/mol
LogP2.90
Rot. Bonds4

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

1-[4-[5-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 134326996) has the molecular formula C23H22FN7O2 and a molecular weight of 447.47 g/mol. Its IUPAC name is 1-[4-[5-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone
PubChem CID134326996
Molecular FormulaC23H22FN7O2
Molecular Weight447.47 g/mol
Exact Mass447.18
IUPAC Name1-[4-[5-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone
SMILESCOc1cccc(F)c1-c1ncc2[nH]nc(-c3ccc(N4CCN(C(C)=O)CC4)nc3)c2n1
InChIInChI=1S/C23H22FN7O2/c1-14(32)30-8-10-31(11-9-30)19-7-6-15(12-25-19)21-22-17(28-29-21)13-26-23(27-22)20-16(24)4-3-5-18(20)33-2/h3-7,12-13H,8-11H2,1-2H3,(H,28,29)
InChIKeyXQLOIZSOAOFKEY-UHFFFAOYSA-N
XLogP2.90
TPSA100.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[5-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone (CID 134326996) is 1-[4-[5-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[5-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[5-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone is COc1cccc(F)c1-c1ncc2[nH]nc(-c3ccc(N4CCN(C(C)=O)CC4)nc3)c2n1.
What is the InChIKey of 1-[4-[5-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone?
The InChIKey is XQLOIZSOAOFKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7O2/c1-14(32)30-8-10-31(11-9-30)19-7-6-15(12-25-19)21-22-17(28-29-21)13-26-23(27-22)20-16(24)4-3-5-18(20)33-2/h3-7,12-13H,8-11H2,1-2H3,(H,28,29).
What are the key properties of 1-[4-[5-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone?
1-[4-[5-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 447.47 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 134326996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).