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

C24H22ClFN6O2 — CID 177374205

IUPAC7-[(3-chloro-4-fluorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccc(F)c(Cl)c2)n(C)c1=O
InChIInChI=1S/C24H22ClFN6O2/c1-30-21-20(22(33)31(2)24(30)34)32(13-14-7-8-18(26)17(25)11-14)23(29-21)27-10-9-15-12-28-19-6-4-3-5-16(15)19/h3-8,11-12,28H,9-10,13H2,1-2H3,(H,27,29)
InChIKeyIRCPJPAOMSQMHC-UHFFFAOYSA-N
MW480.93 g/mol
LogP3.41
Rot. Bonds6

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

7-[(3-chloro-4-fluorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione (PubChem CID 177374205) has the molecular formula C24H22ClFN6O2 and a molecular weight of 480.93 g/mol. Its IUPAC name is 7-[(3-chloro-4-fluorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(3-chloro-4-fluorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione
PubChem CID177374205
Molecular FormulaC24H22ClFN6O2
Molecular Weight480.93 g/mol
Exact Mass480.15
IUPAC Name7-[(3-chloro-4-fluorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccc(F)c(Cl)c2)n(C)c1=O
InChIInChI=1S/C24H22ClFN6O2/c1-30-21-20(22(33)31(2)24(30)34)32(13-14-7-8-18(26)17(25)11-14)23(29-21)27-10-9-15-12-28-19-6-4-3-5-16(15)19/h3-8,11-12,28H,9-10,13H2,1-2H3,(H,27,29)
InChIKeyIRCPJPAOMSQMHC-UHFFFAOYSA-N
XLogP3.41
TPSA89.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.93
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-chloro-4-fluorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(3-chloro-4-fluorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione (CID 177374205) is 7-[(3-chloro-4-fluorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(3-chloro-4-fluorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(3-chloro-4-fluorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccc(F)c(Cl)c2)n(C)c1=O.
What is the InChIKey of 7-[(3-chloro-4-fluorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione?
The InChIKey is IRCPJPAOMSQMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN6O2/c1-30-21-20(22(33)31(2)24(30)34)32(13-14-7-8-18(26)17(25)11-14)23(29-21)27-10-9-15-12-28-19-6-4-3-5-16(15)19/h3-8,11-12,28H,9-10,13H2,1-2H3,(H,27,29).
What are the key properties of 7-[(3-chloro-4-fluorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione?
7-[(3-chloro-4-fluorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione has a molecular weight of 480.93 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chloro-4-fluorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 177374205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).