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

C22H25ClN6O3 — CID 129249224

IUPAC8-[amino(oxan-4-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(C(N)C2CCOCC2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C
InChIInChI=1S/C22H25ClN6O3/c1-27-18-20(26-19(27)17(24)12-6-8-32-9-7-12)28(2)22(31)29(21(18)30)11-13-10-14-15(23)4-3-5-16(14)25-13/h3-5,10,12,17,25H,6-9,11,24H2,1-2H3
InChIKeyOESYJHCRZQMCOA-UHFFFAOYSA-N
MW456.93 g/mol
LogP2.04
Rot. Bonds4

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

8-[amino(oxan-4-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 129249224) has the molecular formula C22H25ClN6O3 and a molecular weight of 456.93 g/mol. Its IUPAC name is 8-[amino(oxan-4-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[amino(oxan-4-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
PubChem CID129249224
Molecular FormulaC22H25ClN6O3
Molecular Weight456.93 g/mol
Exact Mass456.17
IUPAC Name8-[amino(oxan-4-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(C(N)C2CCOCC2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C
InChIInChI=1S/C22H25ClN6O3/c1-27-18-20(26-19(27)17(24)12-6-8-32-9-7-12)28(2)22(31)29(21(18)30)11-13-10-14-15(23)4-3-5-16(14)25-13/h3-5,10,12,17,25H,6-9,11,24H2,1-2H3
InChIKeyOESYJHCRZQMCOA-UHFFFAOYSA-N
XLogP2.04
TPSA112.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.93
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[amino(oxan-4-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 8-[amino(oxan-4-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione (CID 129249224) is 8-[amino(oxan-4-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[amino(oxan-4-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[amino(oxan-4-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione is Cn1c(C(N)C2CCOCC2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.
What is the InChIKey of 8-[amino(oxan-4-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is OESYJHCRZQMCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O3/c1-27-18-20(26-19(27)17(24)12-6-8-32-9-7-12)28(2)22(31)29(21(18)30)11-13-10-14-15(23)4-3-5-16(14)25-13/h3-5,10,12,17,25H,6-9,11,24H2,1-2H3.
What are the key properties of 8-[amino(oxan-4-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
8-[amino(oxan-4-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 456.93 g/mol, XLogP of 2.04, 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-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 129249224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).