7-[(4-chlorophenyl)methyl]-3-ethyl-8-[2-(1H-indol-3-yl)ethylamino]-1-methylpurine-2,6-dione

C25H25ClN6O2 — CID 177374212

IUPAC7-[(4-chlorophenyl)methyl]-3-ethyl-8-[2-(1H-indol-3-yl)ethylamino]-1-methylpurine-2,6-dione
SMILESCCn1c(=O)n(C)c(=O)c2c1nc(NCCc1c[nH]c3ccccc13)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C25H25ClN6O2/c1-3-31-22-21(23(33)30(2)25(31)34)32(15-16-8-10-18(26)11-9-16)24(29-22)27-13-12-17-14-28-20-7-5-4-6-19(17)20/h4-11,14,28H,3,12-13,15H2,1-2H3,(H,27,29)
InChIKeyZFDNCLIMLRJBNH-UHFFFAOYSA-N
MW476.97 g/mol
LogP3.75
Rot. Bonds7

About 7-[(4-chlorophenyl)methyl]-3-ethyl-8-[2-(1H-indol-3-yl)ethylamino]-1-methylpurine-2,6-dione

7-[(4-chlorophenyl)methyl]-3-ethyl-8-[2-(1H-indol-3-yl)ethylamino]-1-methylpurine-2,6-dione (PubChem CID 177374212) has the molecular formula C25H25ClN6O2 and a molecular weight of 476.97 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-3-ethyl-8-[2-(1H-indol-3-yl)ethylamino]-1-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-3-ethyl-8-[2-(1H-indol-3-yl)ethylamino]-1-methylpurine-2,6-dione
PubChem CID177374212
Molecular FormulaC25H25ClN6O2
Molecular Weight476.97 g/mol
Exact Mass476.17
IUPAC Name7-[(4-chlorophenyl)methyl]-3-ethyl-8-[2-(1H-indol-3-yl)ethylamino]-1-methylpurine-2,6-dione
SMILESCCn1c(=O)n(C)c(=O)c2c1nc(NCCc1c[nH]c3ccccc13)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C25H25ClN6O2/c1-3-31-22-21(23(33)30(2)25(31)34)32(15-16-8-10-18(26)11-9-16)24(29-22)27-13-12-17-14-28-20-7-5-4-6-19(17)20/h4-11,14,28H,3,12-13,15H2,1-2H3,(H,27,29)
InChIKeyZFDNCLIMLRJBNH-UHFFFAOYSA-N
XLogP3.75
TPSA89.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.97
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-3-ethyl-8-[2-(1H-indol-3-yl)ethylamino]-1-methylpurine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-3-ethyl-8-[2-(1H-indol-3-yl)ethylamino]-1-methylpurine-2,6-dione (CID 177374212) is 7-[(4-chlorophenyl)methyl]-3-ethyl-8-[2-(1H-indol-3-yl)ethylamino]-1-methylpurine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-3-ethyl-8-[2-(1H-indol-3-yl)ethylamino]-1-methylpurine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-3-ethyl-8-[2-(1H-indol-3-yl)ethylamino]-1-methylpurine-2,6-dione is CCn1c(=O)n(C)c(=O)c2c1nc(NCCc1c[nH]c3ccccc13)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-3-ethyl-8-[2-(1H-indol-3-yl)ethylamino]-1-methylpurine-2,6-dione?
The InChIKey is ZFDNCLIMLRJBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O2/c1-3-31-22-21(23(33)30(2)25(31)34)32(15-16-8-10-18(26)11-9-16)24(29-22)27-13-12-17-14-28-20-7-5-4-6-19(17)20/h4-11,14,28H,3,12-13,15H2,1-2H3,(H,27,29).
What are the key properties of 7-[(4-chlorophenyl)methyl]-3-ethyl-8-[2-(1H-indol-3-yl)ethylamino]-1-methylpurine-2,6-dione?
7-[(4-chlorophenyl)methyl]-3-ethyl-8-[2-(1H-indol-3-yl)ethylamino]-1-methylpurine-2,6-dione has a molecular weight of 476.97 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-3-ethyl-8-[2-(1H-indol-3-yl)ethylamino]-1-methylpurine-2,6-dione is sourced from PubChem (CID 177374212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).