6-(4-benzyl-1,4-diazepan-1-yl)-8-(4-fluorophenyl)-2-methyl-9-propylpurine

C27H31FN6 — CID 6605081

IUPAC6-(4-benzyl-1,4-diazepan-1-yl)-8-(4-fluorophenyl)-2-methyl-9-propylpurine
SMILESCCCn1c(-c2ccc(F)cc2)nc2c(N3CCCN(Cc4ccccc4)CC3)nc(C)nc21
InChIInChI=1S/C27H31FN6/c1-3-14-34-25(22-10-12-23(28)13-11-22)31-24-26(29-20(2)30-27(24)34)33-16-7-15-32(17-18-33)19-21-8-5-4-6-9-21/h4-6,8-13H,3,7,14-19H2,1-2H3
InChIKeyFSKYLXTZVRCCNL-UHFFFAOYSA-N
MW458.59 g/mol
LogP5.06
Rot. Bonds6

About 6-(4-benzyl-1,4-diazepan-1-yl)-8-(4-fluorophenyl)-2-methyl-9-propylpurine

6-(4-benzyl-1,4-diazepan-1-yl)-8-(4-fluorophenyl)-2-methyl-9-propylpurine (PubChem CID 6605081) has the molecular formula C27H31FN6 and a molecular weight of 458.59 g/mol. Its IUPAC name is 6-(4-benzyl-1,4-diazepan-1-yl)-8-(4-fluorophenyl)-2-methyl-9-propylpurine.

Molecular Properties

Compound Name6-(4-benzyl-1,4-diazepan-1-yl)-8-(4-fluorophenyl)-2-methyl-9-propylpurine
PubChem CID6605081
Molecular FormulaC27H31FN6
Molecular Weight458.59 g/mol
Exact Mass458.26
IUPAC Name6-(4-benzyl-1,4-diazepan-1-yl)-8-(4-fluorophenyl)-2-methyl-9-propylpurine
SMILESCCCn1c(-c2ccc(F)cc2)nc2c(N3CCCN(Cc4ccccc4)CC3)nc(C)nc21
InChIInChI=1S/C27H31FN6/c1-3-14-34-25(22-10-12-23(28)13-11-22)31-24-26(29-20(2)30-27(24)34)33-16-7-15-32(17-18-33)19-21-8-5-4-6-9-21/h4-6,8-13H,3,7,14-19H2,1-2H3
InChIKeyFSKYLXTZVRCCNL-UHFFFAOYSA-N
XLogP5.06
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.59
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-(4-benzyl-1,4-diazepan-1-yl)-8-(4-fluorophenyl)-2-methyl-9-propylpurine with MolForge

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Related Compounds

8-(4-fluorophenyl)-2-methyl-9-propyl-6-pyrrolidin-1-ylpurine
CID 57488418
4-(4-benzyl-1,4-diazepan-1-yl)-2-methyl-5,6,7,8-tetrahydroquinazoline
CID 71858582
5-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)-3-phenylpyrazine
CID 175982870
1-(4,6-dimethylpyrimidin-2-yl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane
CID 78845397
2-[8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methylpurin-9-yl]ethanamine;hydrochloride
CID 67446835
1-benzyl-4-(6-fluoro-2-pyridinyl)-1,4-diazepane
CID 130624204
1-benzyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperazine
CID 171911015
4-(4-benzyl-1,4-diazepan-1-yl)-2-methyl-1H-pyrimidin-6-one
CID 154779983
1-(4-fluorophenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane
CID 87015648
1-benzyl-4-[5,6-bis(4-chlorophenyl)pyrazin-2-yl]-1,4-diazepane
CID 143313316
4-(4-benzylpiperazin-1-yl)-2-methyl-6-phenylthieno[2,3-d]pyrimidine
CID 985301
2-(4-benzyl-1,4-diazepan-1-yl)-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole
CID 133466273

Frequently Asked Questions

What is the IUPAC name of 6-(4-benzyl-1,4-diazepan-1-yl)-8-(4-fluorophenyl)-2-methyl-9-propylpurine?
The IUPAC name of 6-(4-benzyl-1,4-diazepan-1-yl)-8-(4-fluorophenyl)-2-methyl-9-propylpurine (CID 6605081) is 6-(4-benzyl-1,4-diazepan-1-yl)-8-(4-fluorophenyl)-2-methyl-9-propylpurine.
What is the SMILES notation for 6-(4-benzyl-1,4-diazepan-1-yl)-8-(4-fluorophenyl)-2-methyl-9-propylpurine?
The canonical SMILES for 6-(4-benzyl-1,4-diazepan-1-yl)-8-(4-fluorophenyl)-2-methyl-9-propylpurine is CCCn1c(-c2ccc(F)cc2)nc2c(N3CCCN(Cc4ccccc4)CC3)nc(C)nc21.
What is the InChIKey of 6-(4-benzyl-1,4-diazepan-1-yl)-8-(4-fluorophenyl)-2-methyl-9-propylpurine?
The InChIKey is FSKYLXTZVRCCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6/c1-3-14-34-25(22-10-12-23(28)13-11-22)31-24-26(29-20(2)30-27(24)34)33-16-7-15-32(17-18-33)19-21-8-5-4-6-9-21/h4-6,8-13H,3,7,14-19H2,1-2H3.
What are the key properties of 6-(4-benzyl-1,4-diazepan-1-yl)-8-(4-fluorophenyl)-2-methyl-9-propylpurine?
6-(4-benzyl-1,4-diazepan-1-yl)-8-(4-fluorophenyl)-2-methyl-9-propylpurine has a molecular weight of 458.59 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzyl-1,4-diazepan-1-yl)-8-(4-fluorophenyl)-2-methyl-9-propylpurine is sourced from PubChem (CID 6605081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).