3-[[4-(9-methylpurin-6-yl)piperazin-1-yl]methyl]-1,2-benzoxazole

C18H19N7O — CID 171998721

IUPAC3-[[4-(9-methylpurin-6-yl)piperazin-1-yl]methyl]-1,2-benzoxazole
SMILESCn1cnc2c(N3CCN(Cc4noc5ccccc45)CC3)ncnc21
InChIInChI=1S/C18H19N7O/c1-23-12-21-16-17(23)19-11-20-18(16)25-8-6-24(7-9-25)10-14-13-4-2-3-5-15(13)26-22-14/h2-5,11-12H,6-10H2,1H3
InChIKeyOUIYEERVXGDRGW-UHFFFAOYSA-N
MW349.40 g/mol
LogP1.83
Rot. Bonds3

About 3-[[4-(9-methylpurin-6-yl)piperazin-1-yl]methyl]-1,2-benzoxazole

3-[[4-(9-methylpurin-6-yl)piperazin-1-yl]methyl]-1,2-benzoxazole (PubChem CID 171998721) has the molecular formula C18H19N7O and a molecular weight of 349.40 g/mol. Its IUPAC name is 3-[[4-(9-methylpurin-6-yl)piperazin-1-yl]methyl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[[4-(9-methylpurin-6-yl)piperazin-1-yl]methyl]-1,2-benzoxazole
PubChem CID171998721
Molecular FormulaC18H19N7O
Molecular Weight349.40 g/mol
Exact Mass349.17
IUPAC Name3-[[4-(9-methylpurin-6-yl)piperazin-1-yl]methyl]-1,2-benzoxazole
SMILESCn1cnc2c(N3CCN(Cc4noc5ccccc45)CC3)ncnc21
InChIInChI=1S/C18H19N7O/c1-23-12-21-16-17(23)19-11-20-18(16)25-8-6-24(7-9-25)10-14-13-4-2-3-5-15(13)26-22-14/h2-5,11-12H,6-10H2,1H3
InChIKeyOUIYEERVXGDRGW-UHFFFAOYSA-N
XLogP1.83
TPSA76.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[[4-(9-methylpurin-6-yl)piperazin-1-yl]methyl]-1,2-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-Tert-Butyl-2-[4-(3,5-Dimethyl-1,2-Oxazol-4-Yl)phenyl]imidazo[1,2-A]pyrazin-3-Amine
CID 86208116
N-cyclohexyl-2-[4-(3,5-dimethyl-4-isoxazolyl)phenyl]-imidazo[1,2-a]pyridin-3-amine
CID 117834606
N-tert-butyl-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]imidazo[1,2-a]pyridin-3-amine
CID 117841261
N-tert-butyl-2-(4-(3,5-dimethylisoxazol-4-yl)phenyl)imidazo[1,2-a]pyrimidin-3-amine
CID 117841270
3-(5-Benzyl-1,2-oxazol-3-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 126592021
3-(5-Phenyl-1,2-oxazol-3-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 126592031
4-[1-(4-Fluorophenyl)-2-methylimidazo[4,5-c]quinolin-8-yl]-3,5-dimethyl-1,2-oxazole
CID 168281528
Bet-IN-19
CID 121375819
[4-(4-Benzo[d]isoxazol-3-yl-piperazin-1-yl)-pyrimidin-2-yl]-methanol
CID 10979846
1-[4-(4-Benzo[d]isoxazol-3-yl-piperazin-1-yl)-pyrimidin-2-yl]-ethanol
CID 11823548
4-[9-[[4-(3,5-Dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-8-methylpurin-6-yl]morpholine
CID 137655726
2-[4-(3,5-Dimethyl-4-isoxazolyl)phenyl]-7-methoxy-N-(4-methoxyphenyl)imidazo[1,2-c]pyrimidin-3-amine
CID 117834602

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(9-methylpurin-6-yl)piperazin-1-yl]methyl]-1,2-benzoxazole?
The IUPAC name of 3-[[4-(9-methylpurin-6-yl)piperazin-1-yl]methyl]-1,2-benzoxazole (CID 171998721) is 3-[[4-(9-methylpurin-6-yl)piperazin-1-yl]methyl]-1,2-benzoxazole.
What is the SMILES notation for 3-[[4-(9-methylpurin-6-yl)piperazin-1-yl]methyl]-1,2-benzoxazole?
The canonical SMILES for 3-[[4-(9-methylpurin-6-yl)piperazin-1-yl]methyl]-1,2-benzoxazole is Cn1cnc2c(N3CCN(Cc4noc5ccccc45)CC3)ncnc21.
What is the InChIKey of 3-[[4-(9-methylpurin-6-yl)piperazin-1-yl]methyl]-1,2-benzoxazole?
The InChIKey is OUIYEERVXGDRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O/c1-23-12-21-16-17(23)19-11-20-18(16)25-8-6-24(7-9-25)10-14-13-4-2-3-5-15(13)26-22-14/h2-5,11-12H,6-10H2,1H3.
What are the key properties of 3-[[4-(9-methylpurin-6-yl)piperazin-1-yl]methyl]-1,2-benzoxazole?
3-[[4-(9-methylpurin-6-yl)piperazin-1-yl]methyl]-1,2-benzoxazole has a molecular weight of 349.40 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(9-methylpurin-6-yl)piperazin-1-yl]methyl]-1,2-benzoxazole is sourced from PubChem (CID 171998721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).