4-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine

C17H18F2N6 — CID 47053328

IUPAC4-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine
SMILESCn1ncc2c(N3CCN(Cc4cc(F)ccc4F)CC3)ncnc21
InChIInChI=1S/C17H18F2N6/c1-23-16-14(9-22-23)17(21-11-20-16)25-6-4-24(5-7-25)10-12-8-13(18)2-3-15(12)19/h2-3,8-9,11H,4-7,10H2,1H3
InChIKeyWIXCEOMXKJETDR-UHFFFAOYSA-N
MW344.37 g/mol
LogP1.96
Rot. Bonds3

About 4-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine

4-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine (PubChem CID 47053328) has the molecular formula C17H18F2N6 and a molecular weight of 344.37 g/mol. Its IUPAC name is 4-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine
PubChem CID47053328
Molecular FormulaC17H18F2N6
Molecular Weight344.37 g/mol
Exact Mass344.16
IUPAC Name4-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine
SMILESCn1ncc2c(N3CCN(Cc4cc(F)ccc4F)CC3)ncnc21
InChIInChI=1S/C17H18F2N6/c1-23-16-14(9-22-23)17(21-11-20-16)25-6-4-24(5-7-25)10-12-8-13(18)2-3-15(12)19/h2-3,8-9,11H,4-7,10H2,1H3
InChIKeyWIXCEOMXKJETDR-UHFFFAOYSA-N
XLogP1.96
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine (CID 47053328) is 4-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine is Cn1ncc2c(N3CCN(Cc4cc(F)ccc4F)CC3)ncnc21.
What is the InChIKey of 4-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine?
The InChIKey is WIXCEOMXKJETDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N6/c1-23-16-14(9-22-23)17(21-11-20-16)25-6-4-24(5-7-25)10-12-8-13(18)2-3-15(12)19/h2-3,8-9,11H,4-7,10H2,1H3.
What are the key properties of 4-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine?
4-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine has a molecular weight of 344.37 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 47053328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).