1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-[1-(methylamino)ethyl]purine-2,6-dione

C19H21ClN6O2 — CID 129249235

IUPAC1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-[1-(methylamino)ethyl]purine-2,6-dione
SMILESCNC(C)c1nc2c(c(=O)n(Cc3cc4c(Cl)cccc4[nH]3)c(=O)n2C)n1C
InChIInChI=1S/C19H21ClN6O2/c1-10(21-2)16-23-17-15(24(16)3)18(27)26(19(28)25(17)4)9-11-8-12-13(20)6-5-7-14(12)22-11/h5-8,10,21-22H,9H2,1-4H3
InChIKeyYQYMLFCWCKIOPB-UHFFFAOYSA-N
MW400.87 g/mol
LogP1.90
Rot. Bonds4

About 1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-[1-(methylamino)ethyl]purine-2,6-dione

1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-[1-(methylamino)ethyl]purine-2,6-dione (PubChem CID 129249235) has the molecular formula C19H21ClN6O2 and a molecular weight of 400.87 g/mol. Its IUPAC name is 1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-[1-(methylamino)ethyl]purine-2,6-dione.

Molecular Properties

Compound Name1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-[1-(methylamino)ethyl]purine-2,6-dione
PubChem CID129249235
Molecular FormulaC19H21ClN6O2
Molecular Weight400.87 g/mol
Exact Mass400.14
IUPAC Name1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-[1-(methylamino)ethyl]purine-2,6-dione
SMILESCNC(C)c1nc2c(c(=O)n(Cc3cc4c(Cl)cccc4[nH]3)c(=O)n2C)n1C
InChIInChI=1S/C19H21ClN6O2/c1-10(21-2)16-23-17-15(24(16)3)18(27)26(19(28)25(17)4)9-11-8-12-13(20)6-5-7-14(12)22-11/h5-8,10,21-22H,9H2,1-4H3
InChIKeyYQYMLFCWCKIOPB-UHFFFAOYSA-N
XLogP1.90
TPSA89.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-[1-(methylamino)ethyl]purine-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 1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-[1-(methylamino)ethyl]purine-2,6-dione?
The IUPAC name of 1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-[1-(methylamino)ethyl]purine-2,6-dione (CID 129249235) is 1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-[1-(methylamino)ethyl]purine-2,6-dione.
What is the SMILES notation for 1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-[1-(methylamino)ethyl]purine-2,6-dione?
The canonical SMILES for 1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-[1-(methylamino)ethyl]purine-2,6-dione is CNC(C)c1nc2c(c(=O)n(Cc3cc4c(Cl)cccc4[nH]3)c(=O)n2C)n1C.
What is the InChIKey of 1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-[1-(methylamino)ethyl]purine-2,6-dione?
The InChIKey is YQYMLFCWCKIOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6O2/c1-10(21-2)16-23-17-15(24(16)3)18(27)26(19(28)25(17)4)9-11-8-12-13(20)6-5-7-14(12)22-11/h5-8,10,21-22H,9H2,1-4H3.
What are the key properties of 1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-[1-(methylamino)ethyl]purine-2,6-dione?
1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-[1-(methylamino)ethyl]purine-2,6-dione has a molecular weight of 400.87 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-[1-(methylamino)ethyl]purine-2,6-dione is sourced from PubChem (CID 129249235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).