6-(4,6-dimethyl-1,4-diazepan-1-yl)-9-phenylpurine

C18H22N6 — CID 166243479

IUPAC6-(4,6-dimethyl-1,4-diazepan-1-yl)-9-phenylpurine
SMILESCC1CN(C)CCN(c2ncnc3c2ncn3-c2ccccc2)C1
InChIInChI=1S/C18H22N6/c1-14-10-22(2)8-9-23(11-14)17-16-18(20-12-19-17)24(13-21-16)15-6-4-3-5-7-15/h3-7,12-14H,8-11H2,1-2H3
InChIKeyNKCRNHMMWQWQSR-UHFFFAOYSA-N
MW322.42 g/mol
LogP2.20
Rot. Bonds2

About 6-(4,6-dimethyl-1,4-diazepan-1-yl)-9-phenylpurine

6-(4,6-dimethyl-1,4-diazepan-1-yl)-9-phenylpurine (PubChem CID 166243479) has the molecular formula C18H22N6 and a molecular weight of 322.42 g/mol. Its IUPAC name is 6-(4,6-dimethyl-1,4-diazepan-1-yl)-9-phenylpurine.

Molecular Properties

Compound Name6-(4,6-dimethyl-1,4-diazepan-1-yl)-9-phenylpurine
PubChem CID166243479
Molecular FormulaC18H22N6
Molecular Weight322.42 g/mol
Exact Mass322.19
IUPAC Name6-(4,6-dimethyl-1,4-diazepan-1-yl)-9-phenylpurine
SMILESCC1CN(C)CCN(c2ncnc3c2ncn3-c2ccccc2)C1
InChIInChI=1S/C18H22N6/c1-14-10-22(2)8-9-23(11-14)17-16-18(20-12-19-17)24(13-21-16)15-6-4-3-5-7-15/h3-7,12-14H,8-11H2,1-2H3
InChIKeyNKCRNHMMWQWQSR-UHFFFAOYSA-N
XLogP2.20
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4S)-4-cyclopropyl-1-(9-phenylpurin-6-yl)pyrrolidine-3-carboxylic acid
CID 146106828
(3aR,6aR)-3a-phenyl-5-(9-phenylpurin-6-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 167835561
4-[4-(9-methylpurin-6-yl)piperazin-1-yl]quinazoline
CID 154853696
9-ethyl-6-(4-phenylpiperazin-1-yl)purine
CID 155980574
9-(4-chlorophenyl)-6-piperidin-1-ylpurine
CID 23730289
7-methyl-4-(4-phenylpiperazin-1-yl)pyrrolo[2,3-d]pyrimidine
CID 110874977
4-(3,5-dimethylpiperidin-1-yl)-1-phenylpyrazolo[5,4-d]pyrimidine
CID 3756032
9-methyl-6-[4-(2-phenylethyl)piperazin-1-yl]purine
CID 154853569
2-chloro-9-phenyl-6-piperidin-1-ylpurine
CID 53496023
9-cyclopropyl-6-(3-methylpiperidin-1-yl)purine
CID 163354022
6-(azetidin-1-yl)-9-methylpurine
CID 147079717
3-benzyl-7-(4-methylpiperazin-1-yl)triazolo[4,5-d]pyrimidine
CID 1446155

Frequently Asked Questions

What is the IUPAC name of 6-(4,6-dimethyl-1,4-diazepan-1-yl)-9-phenylpurine?
The IUPAC name of 6-(4,6-dimethyl-1,4-diazepan-1-yl)-9-phenylpurine (CID 166243479) is 6-(4,6-dimethyl-1,4-diazepan-1-yl)-9-phenylpurine.
What is the SMILES notation for 6-(4,6-dimethyl-1,4-diazepan-1-yl)-9-phenylpurine?
The canonical SMILES for 6-(4,6-dimethyl-1,4-diazepan-1-yl)-9-phenylpurine is CC1CN(C)CCN(c2ncnc3c2ncn3-c2ccccc2)C1.
What is the InChIKey of 6-(4,6-dimethyl-1,4-diazepan-1-yl)-9-phenylpurine?
The InChIKey is NKCRNHMMWQWQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6/c1-14-10-22(2)8-9-23(11-14)17-16-18(20-12-19-17)24(13-21-16)15-6-4-3-5-7-15/h3-7,12-14H,8-11H2,1-2H3.
What are the key properties of 6-(4,6-dimethyl-1,4-diazepan-1-yl)-9-phenylpurine?
6-(4,6-dimethyl-1,4-diazepan-1-yl)-9-phenylpurine has a molecular weight of 322.42 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,6-dimethyl-1,4-diazepan-1-yl)-9-phenylpurine is sourced from PubChem (CID 166243479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).