6-[4-[(3-fluoro-4-pyridinyl)methyl]piperazin-1-yl]-7-methylpurine

C16H18FN7 — CID 163352063

IUPAC6-[4-[(3-fluoro-4-pyridinyl)methyl]piperazin-1-yl]-7-methylpurine
SMILESCn1cnc2ncnc(N3CCN(Cc4ccncc4F)CC3)c21
InChIInChI=1S/C16H18FN7/c1-22-11-21-15-14(22)16(20-10-19-15)24-6-4-23(5-7-24)9-12-2-3-18-8-13(12)17/h2-3,8,10-11H,4-7,9H2,1H3
InChIKeyCTJOCSIHJJVVKP-UHFFFAOYSA-N
MW327.37 g/mol
LogP1.22
Rot. Bonds3

About 6-[4-[(3-fluoro-4-pyridinyl)methyl]piperazin-1-yl]-7-methylpurine

6-[4-[(3-fluoro-4-pyridinyl)methyl]piperazin-1-yl]-7-methylpurine (PubChem CID 163352063) has the molecular formula C16H18FN7 and a molecular weight of 327.37 g/mol. Its IUPAC name is 6-[4-[(3-fluoro-4-pyridinyl)methyl]piperazin-1-yl]-7-methylpurine.

Molecular Properties

Compound Name6-[4-[(3-fluoro-4-pyridinyl)methyl]piperazin-1-yl]-7-methylpurine
PubChem CID163352063
Molecular FormulaC16H18FN7
Molecular Weight327.37 g/mol
Exact Mass327.16
IUPAC Name6-[4-[(3-fluoro-4-pyridinyl)methyl]piperazin-1-yl]-7-methylpurine
SMILESCn1cnc2ncnc(N3CCN(Cc4ccncc4F)CC3)c21
InChIInChI=1S/C16H18FN7/c1-22-11-21-15-14(22)16(20-10-19-15)24-6-4-23(5-7-24)9-12-2-3-18-8-13(12)17/h2-3,8,10-11H,4-7,9H2,1H3
InChIKeyCTJOCSIHJJVVKP-UHFFFAOYSA-N
XLogP1.22
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3-fluoro-4-pyridinyl)methyl]piperazin-1-yl]-7-methylpurine?
The IUPAC name of 6-[4-[(3-fluoro-4-pyridinyl)methyl]piperazin-1-yl]-7-methylpurine (CID 163352063) is 6-[4-[(3-fluoro-4-pyridinyl)methyl]piperazin-1-yl]-7-methylpurine.
What is the SMILES notation for 6-[4-[(3-fluoro-4-pyridinyl)methyl]piperazin-1-yl]-7-methylpurine?
The canonical SMILES for 6-[4-[(3-fluoro-4-pyridinyl)methyl]piperazin-1-yl]-7-methylpurine is Cn1cnc2ncnc(N3CCN(Cc4ccncc4F)CC3)c21.
What is the InChIKey of 6-[4-[(3-fluoro-4-pyridinyl)methyl]piperazin-1-yl]-7-methylpurine?
The InChIKey is CTJOCSIHJJVVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN7/c1-22-11-21-15-14(22)16(20-10-19-15)24-6-4-23(5-7-24)9-12-2-3-18-8-13(12)17/h2-3,8,10-11H,4-7,9H2,1H3.
What are the key properties of 6-[4-[(3-fluoro-4-pyridinyl)methyl]piperazin-1-yl]-7-methylpurine?
6-[4-[(3-fluoro-4-pyridinyl)methyl]piperazin-1-yl]-7-methylpurine has a molecular weight of 327.37 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(3-fluoro-4-pyridinyl)methyl]piperazin-1-yl]-7-methylpurine is sourced from PubChem (CID 163352063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).