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

C22H20ClN7O2 — CID 129249279

IUPAC8-[amino(pyridin-4-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(C(N)c2ccncc2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C
InChIInChI=1S/C22H20ClN7O2/c1-28-18-20(27-19(28)17(24)12-6-8-25-9-7-12)29(2)22(32)30(21(18)31)11-13-10-14-15(23)4-3-5-16(14)26-13/h3-10,17,26H,11,24H2,1-2H3
InChIKeyQMJMSXJDSLLLNE-UHFFFAOYSA-N
MW449.90 g/mol
LogP2.06
Rot. Bonds4

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

8-[amino(pyridin-4-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 129249279) has the molecular formula C22H20ClN7O2 and a molecular weight of 449.90 g/mol. Its IUPAC name is 8-[amino(pyridin-4-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[amino(pyridin-4-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
PubChem CID129249279
Molecular FormulaC22H20ClN7O2
Molecular Weight449.90 g/mol
Exact Mass449.14
IUPAC Name8-[amino(pyridin-4-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(C(N)c2ccncc2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C
InChIInChI=1S/C22H20ClN7O2/c1-28-18-20(27-19(28)17(24)12-6-8-25-9-7-12)29(2)22(32)30(21(18)31)11-13-10-14-15(23)4-3-5-16(14)26-13/h3-10,17,26H,11,24H2,1-2H3
InChIKeyQMJMSXJDSLLLNE-UHFFFAOYSA-N
XLogP2.06
TPSA116.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.90
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[amino(pyridin-4-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 8-[amino(pyridin-4-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione (CID 129249279) is 8-[amino(pyridin-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(pyridin-4-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[amino(pyridin-4-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione is Cn1c(C(N)c2ccncc2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.
What is the InChIKey of 8-[amino(pyridin-4-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is QMJMSXJDSLLLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN7O2/c1-28-18-20(27-19(28)17(24)12-6-8-25-9-7-12)29(2)22(32)30(21(18)31)11-13-10-14-15(23)4-3-5-16(14)26-13/h3-10,17,26H,11,24H2,1-2H3.
What are the key properties of 8-[amino(pyridin-4-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
8-[amino(pyridin-4-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 449.90 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[amino(pyridin-4-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 129249279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).