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

C20H23ClN6O2 — CID 129249381

IUPAC8-(1-amino-2-methylpropyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
SMILESCC(C)C(N)c1nc2c(c(=O)n(Cc3cc4c(Cl)cccc4[nH]3)c(=O)n2C)n1C
InChIInChI=1S/C20H23ClN6O2/c1-10(2)15(22)17-24-18-16(25(17)3)19(28)27(20(29)26(18)4)9-11-8-12-13(21)6-5-7-14(12)23-11/h5-8,10,15,23H,9,22H2,1-4H3
InChIKeyKCGKWBZLGWFQLV-UHFFFAOYSA-N
MW414.90 g/mol
LogP2.27
Rot. Bonds4

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

8-(1-amino-2-methylpropyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 129249381) has the molecular formula C20H23ClN6O2 and a molecular weight of 414.90 g/mol. Its IUPAC name is 8-(1-amino-2-methylpropyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(1-amino-2-methylpropyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
PubChem CID129249381
Molecular FormulaC20H23ClN6O2
Molecular Weight414.90 g/mol
Exact Mass414.16
IUPAC Name8-(1-amino-2-methylpropyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
SMILESCC(C)C(N)c1nc2c(c(=O)n(Cc3cc4c(Cl)cccc4[nH]3)c(=O)n2C)n1C
InChIInChI=1S/C20H23ClN6O2/c1-10(2)15(22)17-24-18-16(25(17)3)19(28)27(20(29)26(18)4)9-11-8-12-13(21)6-5-7-14(12)23-11/h5-8,10,15,23H,9,22H2,1-4H3
InChIKeyKCGKWBZLGWFQLV-UHFFFAOYSA-N
XLogP2.27
TPSA103.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.90
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

8-(1-amino-2-phenylethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
CID 129249683
8-[amino(cyclohexyl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
CID 129249915
8-(1-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3-ethyl-7-methylpurine-2,6-dione
CID 129249371
8-[amino(pyridin-3-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
CID 129249509
8-(2-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
CID 129250258
1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurine-8-carbonitrile
CID 145335792
1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-[(6-phenyl-2-pyridinyl)amino]purine-2,6-dione
CID 129249229
1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(6-fluoro-3-pyridinyl)amino]-3,7-dimethylpurine-2,6-dione
CID 129250002
8-[[(1R,2S)-2-(aminodiazenyl)cyclopentyl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
CID 137365425
8-[(Z)-N-[(4-chloro-1H-indol-2-yl)methoxy]-C-pyridin-4-ylcarbonimidoyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
CID 129249661
2-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]cyclopropane-1-carboxamide
CID 129250235
ethane;methyl 3-[3-chloro-6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]propanoate
CID 145335965

Frequently Asked Questions

What is the IUPAC name of 8-(1-amino-2-methylpropyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 8-(1-amino-2-methylpropyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione (CID 129249381) is 8-(1-amino-2-methylpropyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(1-amino-2-methylpropyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(1-amino-2-methylpropyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione is CC(C)C(N)c1nc2c(c(=O)n(Cc3cc4c(Cl)cccc4[nH]3)c(=O)n2C)n1C.
What is the InChIKey of 8-(1-amino-2-methylpropyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is KCGKWBZLGWFQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O2/c1-10(2)15(22)17-24-18-16(25(17)3)19(28)27(20(29)26(18)4)9-11-8-12-13(21)6-5-7-14(12)23-11/h5-8,10,15,23H,9,22H2,1-4H3.
What are the key properties of 8-(1-amino-2-methylpropyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
8-(1-amino-2-methylpropyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 414.90 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-amino-2-methylpropyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 129249381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).