6-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]-7H-purine

C17H18BrN5 — CID 133495949

IUPAC6-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]-7H-purine
SMILESCc1cc(C2CCN(c3ncnc4nc[nH]c34)CC2)ccc1Br
InChIInChI=1S/C17H18BrN5/c1-11-8-13(2-3-14(11)18)12-4-6-23(7-5-12)17-15-16(20-9-19-15)21-10-22-17/h2-3,8-10,12H,4-7H2,1H3,(H,19,20,21,22)
InChIKeyOVRDXRWKFKLVIP-UHFFFAOYSA-N
MW372.27 g/mol
LogP3.81
Rot. Bonds2

About 6-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]-7H-purine

6-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]-7H-purine (PubChem CID 133495949) has the molecular formula C17H18BrN5 and a molecular weight of 372.27 g/mol. Its IUPAC name is 6-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]-7H-purine.

Molecular Properties

Compound Name6-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]-7H-purine
PubChem CID133495949
Molecular FormulaC17H18BrN5
Molecular Weight372.27 g/mol
Exact Mass371.07
IUPAC Name6-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]-7H-purine
SMILESCc1cc(C2CCN(c3ncnc4nc[nH]c34)CC2)ccc1Br
InChIInChI=1S/C17H18BrN5/c1-11-8-13(2-3-14(11)18)12-4-6-23(7-5-12)17-15-16(20-9-19-15)21-10-22-17/h2-3,8-10,12H,4-7H2,1H3,(H,19,20,21,22)
InChIKeyOVRDXRWKFKLVIP-UHFFFAOYSA-N
XLogP3.81
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.27
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(4-chloropiperidin-1-yl)-7H-purine
CID 63388487
6-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-7H-purine
CID 108774131
1-(7H-purin-6-yl)piperidine-4-carbonitrile
CID 48933380
6-[4-(2-cyclopropyl-6-methylpyrimidin-4-yl)piperazin-1-yl]-7H-purine
CID 154580454
2-cyclopropyl-N-methyl-N-[1-(7H-purin-6-yl)piperidin-4-yl]pyrimidin-4-amine
CID 172903790
6-[4-(6-cyclopropylpyrimidin-4-yl)piperazin-1-yl]-7H-purine
CID 72859199
6-[4-(2-methoxyethyl)piperidin-1-yl]-7H-purine
CID 166246145
N-[1-[1-(7H-purin-6-yl)piperidin-4-yl]ethyl]propan-1-amine
CID 63854249
1-[1-(7H-purin-6-yl)pyrrolidin-3-yl]ethanamine
CID 103976832
1-[1-(7H-purin-6-yl)piperidin-4-yl]ethane-1,2-diol
CID 138385634
6-(4-pyrazolidin-3-ylpiperidin-1-yl)-7H-purine
CID 133300022
6-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-7H-purine
CID 75371370

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]-7H-purine?
The IUPAC name of 6-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]-7H-purine (CID 133495949) is 6-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]-7H-purine.
What is the SMILES notation for 6-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]-7H-purine?
The canonical SMILES for 6-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]-7H-purine is Cc1cc(C2CCN(c3ncnc4nc[nH]c34)CC2)ccc1Br.
What is the InChIKey of 6-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]-7H-purine?
The InChIKey is OVRDXRWKFKLVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN5/c1-11-8-13(2-3-14(11)18)12-4-6-23(7-5-12)17-15-16(20-9-19-15)21-10-22-17/h2-3,8-10,12H,4-7H2,1H3,(H,19,20,21,22).
What are the key properties of 6-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]-7H-purine?
6-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]-7H-purine has a molecular weight of 372.27 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]-7H-purine is sourced from PubChem (CID 133495949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).