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

C24H23ClN6O2 — CID 129249683

IUPAC8-(1-amino-2-phenylethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(C(N)Cc2ccccc2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C
InChIInChI=1S/C24H23ClN6O2/c1-29-20-22(28-21(29)18(26)11-14-7-4-3-5-8-14)30(2)24(33)31(23(20)32)13-15-12-16-17(25)9-6-10-19(16)27-15/h3-10,12,18,27H,11,13,26H2,1-2H3
InChIKeyNGHQGPRTCWVKKA-UHFFFAOYSA-N
MW462.94 g/mol
LogP2.86
Rot. Bonds5

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

8-(1-amino-2-phenylethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 129249683) has the molecular formula C24H23ClN6O2 and a molecular weight of 462.94 g/mol. Its IUPAC name is 8-(1-amino-2-phenylethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(1-amino-2-phenylethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
PubChem CID129249683
Molecular FormulaC24H23ClN6O2
Molecular Weight462.94 g/mol
Exact Mass462.16
IUPAC Name8-(1-amino-2-phenylethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(C(N)Cc2ccccc2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C
InChIInChI=1S/C24H23ClN6O2/c1-29-20-22(28-21(29)18(26)11-14-7-4-3-5-8-14)30(2)24(33)31(23(20)32)13-15-12-16-17(25)9-6-10-19(16)27-15/h3-10,12,18,27H,11,13,26H2,1-2H3
InChIKeyNGHQGPRTCWVKKA-UHFFFAOYSA-N
XLogP2.86
TPSA103.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.94
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-(1-amino-2-phenylethyl)-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-methylpropyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
CID 129249381
8-[amino(cyclohexyl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
CID 129249915
8-[amino(pyridin-3-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
CID 129249509
8-(1-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3-ethyl-7-methylpurine-2,6-dione
CID 129249371
1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurine-8-carbonitrile
CID 145335792
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-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-[(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
8-[[(1R,2S)-2-(aminodiazenyl)cyclopentyl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
CID 137365425
tert-butyl 3-[(4-chloro-1H-indol-2-yl)methyl]-1-methyl-2,4-dioxo-7,9-dihydro-6H-purino[7,8-a]pyrazine-8-carboxylate
CID 129269198
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

Frequently Asked Questions

What is the IUPAC name of 8-(1-amino-2-phenylethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 8-(1-amino-2-phenylethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione (CID 129249683) is 8-(1-amino-2-phenylethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(1-amino-2-phenylethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(1-amino-2-phenylethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione is Cn1c(C(N)Cc2ccccc2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.
What is the InChIKey of 8-(1-amino-2-phenylethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is NGHQGPRTCWVKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6O2/c1-29-20-22(28-21(29)18(26)11-14-7-4-3-5-8-14)30(2)24(33)31(23(20)32)13-15-12-16-17(25)9-6-10-19(16)27-15/h3-10,12,18,27H,11,13,26H2,1-2H3.
What are the key properties of 8-(1-amino-2-phenylethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
8-(1-amino-2-phenylethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 462.94 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-amino-2-phenylethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 129249683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).