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

C26H27ClN6O2 — CID 177374215

IUPAC7-[(4-chlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1-methyl-3-propylpurine-2,6-dione
SMILESCCCn1c(=O)n(C)c(=O)c2c1nc(NCCc1c[nH]c3ccccc13)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C26H27ClN6O2/c1-3-14-32-23-22(24(34)31(2)26(32)35)33(16-17-8-10-19(27)11-9-17)25(30-23)28-13-12-18-15-29-21-7-5-4-6-20(18)21/h4-11,15,29H,3,12-14,16H2,1-2H3,(H,28,30)
InChIKeyRNYSLJDMYLMEAP-UHFFFAOYSA-N
MW491.00 g/mol
LogP4.14
Rot. Bonds8

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

7-[(4-chlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1-methyl-3-propylpurine-2,6-dione (PubChem CID 177374215) has the molecular formula C26H27ClN6O2 and a molecular weight of 491.00 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1-methyl-3-propylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1-methyl-3-propylpurine-2,6-dione
PubChem CID177374215
Molecular FormulaC26H27ClN6O2
Molecular Weight491.00 g/mol
Exact Mass490.19
IUPAC Name7-[(4-chlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1-methyl-3-propylpurine-2,6-dione
SMILESCCCn1c(=O)n(C)c(=O)c2c1nc(NCCc1c[nH]c3ccccc13)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C26H27ClN6O2/c1-3-14-32-23-22(24(34)31(2)26(32)35)33(16-17-8-10-19(27)11-9-17)25(30-23)28-13-12-18-15-29-21-7-5-4-6-20(18)21/h4-11,15,29H,3,12-14,16H2,1-2H3,(H,28,30)
InChIKeyRNYSLJDMYLMEAP-UHFFFAOYSA-N
XLogP4.14
TPSA89.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.00
LogP ≤ 54.14
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]-8-[2-(1H-indol-3-yl)ethylamino]-1-methyl-3-propylpurine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1-methyl-3-propylpurine-2,6-dione (CID 177374215) is 7-[(4-chlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1-methyl-3-propylpurine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1-methyl-3-propylpurine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1-methyl-3-propylpurine-2,6-dione is CCCn1c(=O)n(C)c(=O)c2c1nc(NCCc1c[nH]c3ccccc13)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1-methyl-3-propylpurine-2,6-dione?
The InChIKey is RNYSLJDMYLMEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6O2/c1-3-14-32-23-22(24(34)31(2)26(32)35)33(16-17-8-10-19(27)11-9-17)25(30-23)28-13-12-18-15-29-21-7-5-4-6-20(18)21/h4-11,15,29H,3,12-14,16H2,1-2H3,(H,28,30).
What are the key properties of 7-[(4-chlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1-methyl-3-propylpurine-2,6-dione?
7-[(4-chlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1-methyl-3-propylpurine-2,6-dione has a molecular weight of 491.00 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1-methyl-3-propylpurine-2,6-dione is sourced from PubChem (CID 177374215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).