8-[amino(oxan-4-yl)methyl]-1-[(3,4-dichloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione

C22H24Cl2N6O3 — CID 129249383

IUPAC8-[amino(oxan-4-yl)methyl]-1-[(3,4-dichloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(C(N)C2CCOCC2)nc2c1c(=O)n(Cc1[nH]c3cccc(Cl)c3c1Cl)c(=O)n2C
InChIInChI=1S/C22H24Cl2N6O3/c1-28-18-20(27-19(28)17(25)11-6-8-33-9-7-11)29(2)22(32)30(21(18)31)10-14-16(24)15-12(23)4-3-5-13(15)26-14/h3-5,11,17,26H,6-10,25H2,1-2H3
InChIKeyHIGKZCXRFDHLJB-UHFFFAOYSA-N
MW491.38 g/mol
LogP2.70
Rot. Bonds4

About 8-[amino(oxan-4-yl)methyl]-1-[(3,4-dichloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione

8-[amino(oxan-4-yl)methyl]-1-[(3,4-dichloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 129249383) has the molecular formula C22H24Cl2N6O3 and a molecular weight of 491.38 g/mol. Its IUPAC name is 8-[amino(oxan-4-yl)methyl]-1-[(3,4-dichloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[amino(oxan-4-yl)methyl]-1-[(3,4-dichloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
PubChem CID129249383
Molecular FormulaC22H24Cl2N6O3
Molecular Weight491.38 g/mol
Exact Mass490.13
IUPAC Name8-[amino(oxan-4-yl)methyl]-1-[(3,4-dichloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(C(N)C2CCOCC2)nc2c1c(=O)n(Cc1[nH]c3cccc(Cl)c3c1Cl)c(=O)n2C
InChIInChI=1S/C22H24Cl2N6O3/c1-28-18-20(27-19(28)17(25)11-6-8-33-9-7-11)29(2)22(32)30(21(18)31)10-14-16(24)15-12(23)4-3-5-13(15)26-14/h3-5,11,17,26H,6-10,25H2,1-2H3
InChIKeyHIGKZCXRFDHLJB-UHFFFAOYSA-N
XLogP2.70
TPSA112.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.38
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-[amino(oxan-4-yl)methyl]-1-[(3,4-dichloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[amino(oxan-4-yl)methyl]-1-[(3,4-dichloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 8-[amino(oxan-4-yl)methyl]-1-[(3,4-dichloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione (CID 129249383) is 8-[amino(oxan-4-yl)methyl]-1-[(3,4-dichloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[amino(oxan-4-yl)methyl]-1-[(3,4-dichloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[amino(oxan-4-yl)methyl]-1-[(3,4-dichloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione is Cn1c(C(N)C2CCOCC2)nc2c1c(=O)n(Cc1[nH]c3cccc(Cl)c3c1Cl)c(=O)n2C.
What is the InChIKey of 8-[amino(oxan-4-yl)methyl]-1-[(3,4-dichloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is HIGKZCXRFDHLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N6O3/c1-28-18-20(27-19(28)17(25)11-6-8-33-9-7-11)29(2)22(32)30(21(18)31)10-14-16(24)15-12(23)4-3-5-13(15)26-14/h3-5,11,17,26H,6-10,25H2,1-2H3.
What are the key properties of 8-[amino(oxan-4-yl)methyl]-1-[(3,4-dichloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
8-[amino(oxan-4-yl)methyl]-1-[(3,4-dichloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 491.38 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[amino(oxan-4-yl)methyl]-1-[(3,4-dichloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 129249383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).