1-[4-(4-fluorophenyl)-2-methyl-5-[2-(4-methylpiperazin-1-yl)-7H-purin-8-yl]-1H-pyrrol-3-yl]ethanone

C23H24FN7O — CID 156784656

IUPAC1-[4-(4-fluorophenyl)-2-methyl-5-[2-(4-methylpiperazin-1-yl)-7H-purin-8-yl]-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(-c2nc3nc(N4CCN(C)CC4)ncc3[nH]2)c1-c1ccc(F)cc1
InChIInChI=1S/C23H24FN7O/c1-13-18(14(2)32)19(15-4-6-16(24)7-5-15)20(26-13)22-27-17-12-25-23(29-21(17)28-22)31-10-8-30(3)9-11-31/h4-7,12,26H,8-11H2,1-3H3,(H,25,27,28,29)
InChIKeyCMBPPQBNLCCJPD-UHFFFAOYSA-N
MW433.49 g/mol
LogP3.42
Rot. Bonds4

About 1-[4-(4-fluorophenyl)-2-methyl-5-[2-(4-methylpiperazin-1-yl)-7H-purin-8-yl]-1H-pyrrol-3-yl]ethanone

1-[4-(4-fluorophenyl)-2-methyl-5-[2-(4-methylpiperazin-1-yl)-7H-purin-8-yl]-1H-pyrrol-3-yl]ethanone (PubChem CID 156784656) has the molecular formula C23H24FN7O and a molecular weight of 433.49 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)-2-methyl-5-[2-(4-methylpiperazin-1-yl)-7H-purin-8-yl]-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)-2-methyl-5-[2-(4-methylpiperazin-1-yl)-7H-purin-8-yl]-1H-pyrrol-3-yl]ethanone
PubChem CID156784656
Molecular FormulaC23H24FN7O
Molecular Weight433.49 g/mol
Exact Mass433.20
IUPAC Name1-[4-(4-fluorophenyl)-2-methyl-5-[2-(4-methylpiperazin-1-yl)-7H-purin-8-yl]-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(-c2nc3nc(N4CCN(C)CC4)ncc3[nH]2)c1-c1ccc(F)cc1
InChIInChI=1S/C23H24FN7O/c1-13-18(14(2)32)19(15-4-6-16(24)7-5-15)20(26-13)22-27-17-12-25-23(29-21(17)28-22)31-10-8-30(3)9-11-31/h4-7,12,26H,8-11H2,1-3H3,(H,25,27,28,29)
InChIKeyCMBPPQBNLCCJPD-UHFFFAOYSA-N
XLogP3.42
TPSA93.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)-2-methyl-5-[2-(4-methylpiperazin-1-yl)-7H-purin-8-yl]-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[4-(4-fluorophenyl)-2-methyl-5-[2-(4-methylpiperazin-1-yl)-7H-purin-8-yl]-1H-pyrrol-3-yl]ethanone (CID 156784656) is 1-[4-(4-fluorophenyl)-2-methyl-5-[2-(4-methylpiperazin-1-yl)-7H-purin-8-yl]-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[4-(4-fluorophenyl)-2-methyl-5-[2-(4-methylpiperazin-1-yl)-7H-purin-8-yl]-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[4-(4-fluorophenyl)-2-methyl-5-[2-(4-methylpiperazin-1-yl)-7H-purin-8-yl]-1H-pyrrol-3-yl]ethanone is CC(=O)c1c(C)[nH]c(-c2nc3nc(N4CCN(C)CC4)ncc3[nH]2)c1-c1ccc(F)cc1.
What is the InChIKey of 1-[4-(4-fluorophenyl)-2-methyl-5-[2-(4-methylpiperazin-1-yl)-7H-purin-8-yl]-1H-pyrrol-3-yl]ethanone?
The InChIKey is CMBPPQBNLCCJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN7O/c1-13-18(14(2)32)19(15-4-6-16(24)7-5-15)20(26-13)22-27-17-12-25-23(29-21(17)28-22)31-10-8-30(3)9-11-31/h4-7,12,26H,8-11H2,1-3H3,(H,25,27,28,29).
What are the key properties of 1-[4-(4-fluorophenyl)-2-methyl-5-[2-(4-methylpiperazin-1-yl)-7H-purin-8-yl]-1H-pyrrol-3-yl]ethanone?
1-[4-(4-fluorophenyl)-2-methyl-5-[2-(4-methylpiperazin-1-yl)-7H-purin-8-yl]-1H-pyrrol-3-yl]ethanone has a molecular weight of 433.49 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)-2-methyl-5-[2-(4-methylpiperazin-1-yl)-7H-purin-8-yl]-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 156784656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).