3-N-[2-chloro-9-(oxolan-2-yl)purin-6-yl]benzene-1,3-diamine

C15H15ClN6O — CID 146575151

IUPAC3-N-[2-chloro-9-(oxolan-2-yl)purin-6-yl]benzene-1,3-diamine
SMILESNc1cccc(Nc2nc(Cl)nc3c2ncn3C2CCCO2)c1
InChIInChI=1S/C15H15ClN6O/c16-15-20-13(19-10-4-1-3-9(17)7-10)12-14(21-15)22(8-18-12)11-5-2-6-23-11/h1,3-4,7-8,11H,2,5-6,17H2,(H,19,20,21)
InChIKeyAQRNTTKBKKXPBW-UHFFFAOYSA-N
MW330.78 g/mol
LogP3.11
Rot. Bonds3

About 3-N-[2-chloro-9-(oxolan-2-yl)purin-6-yl]benzene-1,3-diamine

3-N-[2-chloro-9-(oxolan-2-yl)purin-6-yl]benzene-1,3-diamine (PubChem CID 146575151) has the molecular formula C15H15ClN6O and a molecular weight of 330.78 g/mol. Its IUPAC name is 3-N-[2-chloro-9-(oxolan-2-yl)purin-6-yl]benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[2-chloro-9-(oxolan-2-yl)purin-6-yl]benzene-1,3-diamine
PubChem CID146575151
Molecular FormulaC15H15ClN6O
Molecular Weight330.78 g/mol
Exact Mass330.10
IUPAC Name3-N-[2-chloro-9-(oxolan-2-yl)purin-6-yl]benzene-1,3-diamine
SMILESNc1cccc(Nc2nc(Cl)nc3c2ncn3C2CCCO2)c1
InChIInChI=1S/C15H15ClN6O/c16-15-20-13(19-10-4-1-3-9(17)7-10)12-14(21-15)22(8-18-12)11-5-2-6-23-11/h1,3-4,7-8,11H,2,5-6,17H2,(H,19,20,21)
InChIKeyAQRNTTKBKKXPBW-UHFFFAOYSA-N
XLogP3.11
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.78
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[[2-chloro-9-(oxolan-2-yl)purin-6-yl]amino]phenol
CID 146574627
2-N-[2-chloro-9-(oxolan-2-yl)purin-6-yl]benzene-1,2-diamine
CID 146575258
2-chloro-N-(2-ethoxyphenyl)-9-(oxolan-2-yl)purin-6-amine
CID 146574952
6-N-(2-chlorophenyl)-9-(oxolan-2-yl)purine-2,6-diamine
CID 146574966
4-[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]benzene-1,3-diol
CID 146574987
1-N,4-N-bis[2-chloro-9-(oxan-2-yl)purin-6-yl]cyclohexane-1,4-diamine
CID 59343091
2-chloro-9-(oxan-2-yl)-N-(2,3,4-trifluorophenyl)purin-6-amine
CID 146574717
2-chloro-N-(2,4-dimethoxyphenyl)-9-(oxan-2-yl)purin-6-amine
CID 146574556
4-N-[2-fluoro-9-(oxan-2-yl)purin-6-yl]benzene-1,4-diamine
CID 146574821
2-bromo-N-(2,3-dichlorophenyl)-9-(oxolan-2-yl)purin-6-amine
CID 146574899
N-(2,3-dichlorophenyl)-2-iodo-9-(oxolan-2-yl)purin-6-amine
CID 146574757
6-N-(2-bromophenyl)-9-(oxolan-2-yl)purine-2,6-diamine
CID 146574948

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-chloro-9-(oxolan-2-yl)purin-6-yl]benzene-1,3-diamine?
The IUPAC name of 3-N-[2-chloro-9-(oxolan-2-yl)purin-6-yl]benzene-1,3-diamine (CID 146575151) is 3-N-[2-chloro-9-(oxolan-2-yl)purin-6-yl]benzene-1,3-diamine.
What is the SMILES notation for 3-N-[2-chloro-9-(oxolan-2-yl)purin-6-yl]benzene-1,3-diamine?
The canonical SMILES for 3-N-[2-chloro-9-(oxolan-2-yl)purin-6-yl]benzene-1,3-diamine is Nc1cccc(Nc2nc(Cl)nc3c2ncn3C2CCCO2)c1.
What is the InChIKey of 3-N-[2-chloro-9-(oxolan-2-yl)purin-6-yl]benzene-1,3-diamine?
The InChIKey is AQRNTTKBKKXPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN6O/c16-15-20-13(19-10-4-1-3-9(17)7-10)12-14(21-15)22(8-18-12)11-5-2-6-23-11/h1,3-4,7-8,11H,2,5-6,17H2,(H,19,20,21).
What are the key properties of 3-N-[2-chloro-9-(oxolan-2-yl)purin-6-yl]benzene-1,3-diamine?
3-N-[2-chloro-9-(oxolan-2-yl)purin-6-yl]benzene-1,3-diamine has a molecular weight of 330.78 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-chloro-9-(oxolan-2-yl)purin-6-yl]benzene-1,3-diamine is sourced from PubChem (CID 146575151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).