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

C25H31FN6O2 — CID 90719219

IUPAC1-[4-[4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(N3CCCC3c3ccc(F)cc3)c3cn(C(C)C)c(O)c3n2)CC1
InChIInChI=1S/C25H31FN6O2/c1-16(2)32-15-20-22(24(32)34)27-25(30-13-11-29(12-14-30)17(3)33)28-23(20)31-10-4-5-21(31)18-6-8-19(26)9-7-18/h6-9,15-16,21,34H,4-5,10-14H2,1-3H3
InChIKeyAYUZNUUVIHFOBX-UHFFFAOYSA-N
MW466.56 g/mol
LogP3.87
Rot. Bonds4

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

1-[4-[4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone (PubChem CID 90719219) has the molecular formula C25H31FN6O2 and a molecular weight of 466.56 g/mol. Its IUPAC name is 1-[4-[4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
PubChem CID90719219
Molecular FormulaC25H31FN6O2
Molecular Weight466.56 g/mol
Exact Mass466.25
IUPAC Name1-[4-[4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(N3CCCC3c3ccc(F)cc3)c3cn(C(C)C)c(O)c3n2)CC1
InChIInChI=1S/C25H31FN6O2/c1-16(2)32-15-20-22(24(32)34)27-25(30-13-11-29(12-14-30)17(3)33)28-23(20)31-10-4-5-21(31)18-6-8-19(26)9-7-18/h6-9,15-16,21,34H,4-5,10-14H2,1-3H3
InChIKeyAYUZNUUVIHFOBX-UHFFFAOYSA-N
XLogP3.87
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

3-[2-(Cyclopentylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-8-ol
CID 10134921
2-(Dimethylamino)-6-(1-phenylethyl)pyrrolo[3,4-d]pyrimidin-5-ol
CID 155541503
6-[(3-Fluorophenyl)methyl]-2-morpholin-4-ylpyrrolo[3,4-d]pyrimidin-5-ol
CID 155545635
6-[(3-Fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)pyrrolo[3,4-d]pyrimidin-5-ol
CID 155545665
6-[(3-Fluorophenyl)methyl]-2-(4-hydroxypiperidin-1-yl)pyrrolo[3,4-d]pyrimidin-5-ol
CID 155551394
6-(4-Fluorophenyl)-2-(4-methylpiperidin-1-yl)pyrrolo[3,4-d]pyrimidin-5-ol
CID 155564217
5-[2-[6-Amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]ethynyl]pyridin-3-ol
CID 23579517
5-[[2-amino-3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-5-yl]methyl]-1-[2-(4-fluorophenyl)ethyl]-3H-imidazo[4,5-c]pyridin-5-ium-2-one
CID 70320051
1-[4-[4-[[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 90708866
1-[4-[4-[[(1R)-1-[3-fluoro-4-(methoxymethyl)phenyl]ethyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 90748783
1-[4-[4-[[1-(4-Fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone
CID 90782329
1-[4-[7-hydroxy-6-propan-2-yl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 90791880

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone (CID 90719219) is 1-[4-[4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-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-[2-(4-fluorophenyl)pyrrolidin-1-yl]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2nc(N3CCCC3c3ccc(F)cc3)c3cn(C(C)C)c(O)c3n2)CC1.
What is the InChIKey of 1-[4-[4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
The InChIKey is AYUZNUUVIHFOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN6O2/c1-16(2)32-15-20-22(24(32)34)27-25(30-13-11-29(12-14-30)17(3)33)28-23(20)31-10-4-5-21(31)18-6-8-19(26)9-7-18/h6-9,15-16,21,34H,4-5,10-14H2,1-3H3.
What are the key properties of 1-[4-[4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
1-[4-[4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 466.56 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 90719219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).