1-[4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-[(4-fluorophenyl)methyl]purin-2-yl]-2,5-dimethylpiperazin-1-yl]-3,3-dimethylbutan-1-one

C32H38FN7O3 — CID 23882743

IUPAC1-[4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-[(4-fluorophenyl)methyl]purin-2-yl]-2,5-dimethylpiperazin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC1CN(c2nc(NCc3ccc4c(c3)OCO4)c3ncn(Cc4ccc(F)cc4)c3n2)C(C)CN1C(=O)CC(C)(C)C
InChIInChI=1S/C32H38FN7O3/c1-20-16-40(21(2)15-39(20)27(41)13-32(3,4)5)31-36-29(34-14-23-8-11-25-26(12-23)43-19-42-25)28-30(37-31)38(18-35-28)17-22-6-9-24(33)10-7-22/h6-12,18,20-21H,13-17,19H2,1-5H3,(H,34,36,37)
InChIKeySHWIPBUUFKQMNP-UHFFFAOYSA-N
MW587.70 g/mol
LogP5.22
Rot. Bonds7

About 1-[4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-[(4-fluorophenyl)methyl]purin-2-yl]-2,5-dimethylpiperazin-1-yl]-3,3-dimethylbutan-1-one

1-[4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-[(4-fluorophenyl)methyl]purin-2-yl]-2,5-dimethylpiperazin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 23882743) has the molecular formula C32H38FN7O3 and a molecular weight of 587.70 g/mol. Its IUPAC name is 1-[4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-[(4-fluorophenyl)methyl]purin-2-yl]-2,5-dimethylpiperazin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-[(4-fluorophenyl)methyl]purin-2-yl]-2,5-dimethylpiperazin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID23882743
Molecular FormulaC32H38FN7O3
Molecular Weight587.70 g/mol
Exact Mass587.30
IUPAC Name1-[4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-[(4-fluorophenyl)methyl]purin-2-yl]-2,5-dimethylpiperazin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC1CN(c2nc(NCc3ccc4c(c3)OCO4)c3ncn(Cc4ccc(F)cc4)c3n2)C(C)CN1C(=O)CC(C)(C)C
InChIInChI=1S/C32H38FN7O3/c1-20-16-40(21(2)15-39(20)27(41)13-32(3,4)5)31-36-29(34-14-23-8-11-25-26(12-23)43-19-42-25)28-30(37-31)38(18-35-28)17-22-6-9-24(33)10-7-22/h6-12,18,20-21H,13-17,19H2,1-5H3,(H,34,36,37)
InChIKeySHWIPBUUFKQMNP-UHFFFAOYSA-N
XLogP5.22
TPSA97.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.70
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-[(4-fluorophenyl)methyl]purin-2-yl]-2,5-dimethylpiperazin-1-yl]-3,3-dimethylbutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-[(4-fluorophenyl)methyl]purin-2-yl]-2,5-dimethylpiperazin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-[(4-fluorophenyl)methyl]purin-2-yl]-2,5-dimethylpiperazin-1-yl]-3,3-dimethylbutan-1-one (CID 23882743) is 1-[4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-[(4-fluorophenyl)methyl]purin-2-yl]-2,5-dimethylpiperazin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-[(4-fluorophenyl)methyl]purin-2-yl]-2,5-dimethylpiperazin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-[(4-fluorophenyl)methyl]purin-2-yl]-2,5-dimethylpiperazin-1-yl]-3,3-dimethylbutan-1-one is CC1CN(c2nc(NCc3ccc4c(c3)OCO4)c3ncn(Cc4ccc(F)cc4)c3n2)C(C)CN1C(=O)CC(C)(C)C.
What is the InChIKey of 1-[4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-[(4-fluorophenyl)methyl]purin-2-yl]-2,5-dimethylpiperazin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is SHWIPBUUFKQMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN7O3/c1-20-16-40(21(2)15-39(20)27(41)13-32(3,4)5)31-36-29(34-14-23-8-11-25-26(12-23)43-19-42-25)28-30(37-31)38(18-35-28)17-22-6-9-24(33)10-7-22/h6-12,18,20-21H,13-17,19H2,1-5H3,(H,34,36,37).
What are the key properties of 1-[4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-[(4-fluorophenyl)methyl]purin-2-yl]-2,5-dimethylpiperazin-1-yl]-3,3-dimethylbutan-1-one?
1-[4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-[(4-fluorophenyl)methyl]purin-2-yl]-2,5-dimethylpiperazin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 587.70 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-[(4-fluorophenyl)methyl]purin-2-yl]-2,5-dimethylpiperazin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 23882743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).