1-[4-[4-[1-(4-fluorophenyl)propan-2-ylamino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone

C24H31FN6O2 — CID 91477565

IUPAC1-[4-[4-[1-(4-fluorophenyl)propan-2-ylamino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(NC(C)Cc3ccc(F)cc3)c3cn(C(C)C)c(O)c3n2)CC1
InChIInChI=1S/C24H31FN6O2/c1-15(2)31-14-20-21(23(31)33)27-24(30-11-9-29(10-12-30)17(4)32)28-22(20)26-16(3)13-18-5-7-19(25)8-6-18/h5-8,14-16,33H,9-13H2,1-4H3,(H,26,27,28)
InChIKeyXDVUSZSGFTVKGS-UHFFFAOYSA-N
MW454.55 g/mol
LogP3.57
Rot. Bonds6

About 1-[4-[4-[1-(4-fluorophenyl)propan-2-ylamino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone

1-[4-[4-[1-(4-fluorophenyl)propan-2-ylamino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone (PubChem CID 91477565) has the molecular formula C24H31FN6O2 and a molecular weight of 454.55 g/mol. Its IUPAC name is 1-[4-[4-[1-(4-fluorophenyl)propan-2-ylamino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[1-(4-fluorophenyl)propan-2-ylamino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
PubChem CID91477565
Molecular FormulaC24H31FN6O2
Molecular Weight454.55 g/mol
Exact Mass454.25
IUPAC Name1-[4-[4-[1-(4-fluorophenyl)propan-2-ylamino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(NC(C)Cc3ccc(F)cc3)c3cn(C(C)C)c(O)c3n2)CC1
InChIInChI=1S/C24H31FN6O2/c1-15(2)31-14-20-21(23(31)33)27-24(30-11-9-29(10-12-30)17(4)32)28-22(20)26-16(3)13-18-5-7-19(25)8-6-18/h5-8,14-16,33H,9-13H2,1-4H3,(H,26,27,28)
InChIKeyXDVUSZSGFTVKGS-UHFFFAOYSA-N
XLogP3.57
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[4-[1-(4-fluorophenyl)propan-2-ylamino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[1-(4-fluorophenyl)propan-2-ylamino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[1-(4-fluorophenyl)propan-2-ylamino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone (CID 91477565) is 1-[4-[4-[1-(4-fluorophenyl)propan-2-ylamino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[1-(4-fluorophenyl)propan-2-ylamino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[1-(4-fluorophenyl)propan-2-ylamino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2nc(NC(C)Cc3ccc(F)cc3)c3cn(C(C)C)c(O)c3n2)CC1.
What is the InChIKey of 1-[4-[4-[1-(4-fluorophenyl)propan-2-ylamino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
The InChIKey is XDVUSZSGFTVKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN6O2/c1-15(2)31-14-20-21(23(31)33)27-24(30-11-9-29(10-12-30)17(4)32)28-22(20)26-16(3)13-18-5-7-19(25)8-6-18/h5-8,14-16,33H,9-13H2,1-4H3,(H,26,27,28).
What are the key properties of 1-[4-[4-[1-(4-fluorophenyl)propan-2-ylamino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
1-[4-[4-[1-(4-fluorophenyl)propan-2-ylamino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 454.55 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[1-(4-fluorophenyl)propan-2-ylamino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 91477565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).