1-(cyclohexylmethyl)-8-[2-(1H-indol-3-yl)ethylamino]-3,7-dimethylpurine-2,6-dione

C24H30N6O2 — CID 177374171

IUPAC1-(cyclohexylmethyl)-8-[2-(1H-indol-3-yl)ethylamino]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(NCCc2c[nH]c3ccccc23)nc2c1c(=O)n(CC1CCCCC1)c(=O)n2C
InChIInChI=1S/C24H30N6O2/c1-28-20-21(29(2)24(32)30(22(20)31)15-16-8-4-3-5-9-16)27-23(28)25-13-12-17-14-26-19-11-7-6-10-18(17)19/h6-7,10-11,14,16,26H,3-5,8-9,12-13,15H2,1-2H3,(H,25,27)
InChIKeyOSCYSDMGDDHDPD-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.15
Rot. Bonds6

About 1-(cyclohexylmethyl)-8-[2-(1H-indol-3-yl)ethylamino]-3,7-dimethylpurine-2,6-dione

1-(cyclohexylmethyl)-8-[2-(1H-indol-3-yl)ethylamino]-3,7-dimethylpurine-2,6-dione (PubChem CID 177374171) has the molecular formula C24H30N6O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-8-[2-(1H-indol-3-yl)ethylamino]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-8-[2-(1H-indol-3-yl)ethylamino]-3,7-dimethylpurine-2,6-dione
PubChem CID177374171
Molecular FormulaC24H30N6O2
Molecular Weight434.54 g/mol
Exact Mass434.24
IUPAC Name1-(cyclohexylmethyl)-8-[2-(1H-indol-3-yl)ethylamino]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(NCCc2c[nH]c3ccccc23)nc2c1c(=O)n(CC1CCCCC1)c(=O)n2C
InChIInChI=1S/C24H30N6O2/c1-28-20-21(29(2)24(32)30(22(20)31)15-16-8-4-3-5-9-16)27-23(28)25-13-12-17-14-26-19-11-7-6-10-18(17)19/h6-7,10-11,14,16,26H,3-5,8-9,12-13,15H2,1-2H3,(H,25,27)
InChIKeyOSCYSDMGDDHDPD-UHFFFAOYSA-N
XLogP3.15
TPSA89.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-(cyclohexylmethyl)-8-[2-(1H-indol-3-yl)ethylamino]-3,7-dimethylpurine-2,6-dione with MolForge

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Related Compounds

7-(2-fluoroethyl)-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione
CID 177374181
1-(2-cyclohexylethyl)-3-[2-(1H-indol-3-yl)ethyl]urea
CID 108888651
N-cyclopentyl-6-[2-(1H-indol-3-yl)ethylamino]-2-methylpyrimidine-4-carboxamide
CID 109363292
N-cyclohexyl-4-[2-(1H-indol-3-yl)ethylamino]pyridine-2-carboxamide
CID 109204779
N-cyclooctyl-2-[2-(1H-indol-3-yl)ethylamino]acetamide
CID 50955220
N-cyclopentyl-4-[2-(1H-indol-3-yl)ethylamino]pyridine-2-carboxamide
CID 109204033
8-(cyclohexylamino)-1,3-dimethyl-7-[(2-phenylphenyl)methyl]purine-2,6-dione
CID 23527110
N-[2-(1H-indol-3-yl)ethyl]-1-(4-methyl-3-oxopyrido[2,3-b]pyrazin-2-yl)piperidine-3-carboxamide
CID 50781586
1-[(4-fluorophenyl)methyl]-8-(hexylamino)-3,7-dimethylpurine-2,6-dione
CID 5133378
N-cyclohexyl-6-[2-(1H-indol-3-yl)ethylamino]pyrimidine-4-carboxamide
CID 109342013
N-[2-(1H-indol-3-yl)ethyl]-4,6-bis(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 46855458
3-[2-(1H-indol-3-yl)ethyl]-2-methoxyquinazolin-4-one
CID 86115872

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-8-[2-(1H-indol-3-yl)ethylamino]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-(cyclohexylmethyl)-8-[2-(1H-indol-3-yl)ethylamino]-3,7-dimethylpurine-2,6-dione (CID 177374171) is 1-(cyclohexylmethyl)-8-[2-(1H-indol-3-yl)ethylamino]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-(cyclohexylmethyl)-8-[2-(1H-indol-3-yl)ethylamino]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-(cyclohexylmethyl)-8-[2-(1H-indol-3-yl)ethylamino]-3,7-dimethylpurine-2,6-dione is Cn1c(NCCc2c[nH]c3ccccc23)nc2c1c(=O)n(CC1CCCCC1)c(=O)n2C.
What is the InChIKey of 1-(cyclohexylmethyl)-8-[2-(1H-indol-3-yl)ethylamino]-3,7-dimethylpurine-2,6-dione?
The InChIKey is OSCYSDMGDDHDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O2/c1-28-20-21(29(2)24(32)30(22(20)31)15-16-8-4-3-5-9-16)27-23(28)25-13-12-17-14-26-19-11-7-6-10-18(17)19/h6-7,10-11,14,16,26H,3-5,8-9,12-13,15H2,1-2H3,(H,25,27).
What are the key properties of 1-(cyclohexylmethyl)-8-[2-(1H-indol-3-yl)ethylamino]-3,7-dimethylpurine-2,6-dione?
1-(cyclohexylmethyl)-8-[2-(1H-indol-3-yl)ethylamino]-3,7-dimethylpurine-2,6-dione has a molecular weight of 434.54 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-8-[2-(1H-indol-3-yl)ethylamino]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 177374171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).