5-(2-fluoro-6-methoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidine

C23H23FN6O — CID 134326327

IUPAC5-(2-fluoro-6-methoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidine
SMILESCOc1cccc(F)c1-c1ncc2[nH]nc(-c3ccc(N4CCN(C)CC4)cc3)c2n1
InChIInChI=1S/C23H23FN6O/c1-29-10-12-30(13-11-29)16-8-6-15(7-9-16)21-22-18(27-28-21)14-25-23(26-22)20-17(24)4-3-5-19(20)31-2/h3-9,14H,10-13H2,1-2H3,(H,27,28)
InChIKeyQXMJRJYFRKDBBP-UHFFFAOYSA-N
MW418.48 g/mol
LogP3.59
Rot. Bonds4

About 5-(2-fluoro-6-methoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidine

5-(2-fluoro-6-methoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidine (PubChem CID 134326327) has the molecular formula C23H23FN6O and a molecular weight of 418.48 g/mol. Its IUPAC name is 5-(2-fluoro-6-methoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidine.

Molecular Properties

Compound Name5-(2-fluoro-6-methoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidine
PubChem CID134326327
Molecular FormulaC23H23FN6O
Molecular Weight418.48 g/mol
Exact Mass418.19
IUPAC Name5-(2-fluoro-6-methoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidine
SMILESCOc1cccc(F)c1-c1ncc2[nH]nc(-c3ccc(N4CCN(C)CC4)cc3)c2n1
InChIInChI=1S/C23H23FN6O/c1-29-10-12-30(13-11-29)16-8-6-15(7-9-16)21-22-18(27-28-21)14-25-23(26-22)20-17(24)4-3-5-19(20)31-2/h3-9,14H,10-13H2,1-2H3,(H,27,28)
InChIKeyQXMJRJYFRKDBBP-UHFFFAOYSA-N
XLogP3.59
TPSA70.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-6-methoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidine?
The IUPAC name of 5-(2-fluoro-6-methoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidine (CID 134326327) is 5-(2-fluoro-6-methoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidine.
What is the SMILES notation for 5-(2-fluoro-6-methoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidine?
The canonical SMILES for 5-(2-fluoro-6-methoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidine is COc1cccc(F)c1-c1ncc2[nH]nc(-c3ccc(N4CCN(C)CC4)cc3)c2n1.
What is the InChIKey of 5-(2-fluoro-6-methoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidine?
The InChIKey is QXMJRJYFRKDBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O/c1-29-10-12-30(13-11-29)16-8-6-15(7-9-16)21-22-18(27-28-21)14-25-23(26-22)20-17(24)4-3-5-19(20)31-2/h3-9,14H,10-13H2,1-2H3,(H,27,28).
What are the key properties of 5-(2-fluoro-6-methoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidine?
5-(2-fluoro-6-methoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidine has a molecular weight of 418.48 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-6-methoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidine is sourced from PubChem (CID 134326327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).