1,3-benzodioxol-5-yl-[4-[1-(4-fluorophenyl)-3-methyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone

C27H27FN6O3 — CID 42808657

IUPAC1,3-benzodioxol-5-yl-[4-[1-(4-fluorophenyl)-3-methyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCCCc1nc(N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)c2c(C)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C27H27FN6O3/c1-3-4-23-29-25(24-17(2)31-34(26(24)30-23)20-8-6-19(28)7-9-20)32-11-13-33(14-12-32)27(35)18-5-10-21-22(15-18)37-16-36-21/h5-10,15H,3-4,11-14,16H2,1-2H3
InChIKeyZWOMYJVBPNTUOD-UHFFFAOYSA-N
MW502.55 g/mol
LogP3.91
Rot. Bonds5

About 1,3-benzodioxol-5-yl-[4-[1-(4-fluorophenyl)-3-methyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone

1,3-benzodioxol-5-yl-[4-[1-(4-fluorophenyl)-3-methyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 42808657) has the molecular formula C27H27FN6O3 and a molecular weight of 502.55 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[4-[1-(4-fluorophenyl)-3-methyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[4-[1-(4-fluorophenyl)-3-methyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID42808657
Molecular FormulaC27H27FN6O3
Molecular Weight502.55 g/mol
Exact Mass502.21
IUPAC Name1,3-benzodioxol-5-yl-[4-[1-(4-fluorophenyl)-3-methyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCCCc1nc(N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)c2c(C)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C27H27FN6O3/c1-3-4-23-29-25(24-17(2)31-34(26(24)30-23)20-8-6-19(28)7-9-20)32-11-13-33(14-12-32)27(35)18-5-10-21-22(15-18)37-16-36-21/h5-10,15H,3-4,11-14,16H2,1-2H3
InChIKeyZWOMYJVBPNTUOD-UHFFFAOYSA-N
XLogP3.91
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.55
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(E)-1-[4-[1-(4-fluorophenyl)-3-methyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 42808658
1-[4-[6-ethyl-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one
CID 42671510
(2S)-1-[4-[6-butyl-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-ethylhexan-1-one
CID 93298915
(3-chlorophenyl)-[4-[1-(4-fluorophenyl)-3-methyl-6-pentan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 42808696
(2S)-2-ethyl-1-[4-[1-(4-fluorophenyl)-3-methyl-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]hexan-1-one
CID 93299182
(2R)-1-[4-[6-butyl-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-chloro-2-phenylethanone
CID 98416458
[4-[6-ethyl-3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 42671440
[4-[6-cyclopropyl-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 42671572
(4-butoxyphenyl)-[4-[1-(4-fluorophenyl)-3-methyl-6-pentan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 42808694
(2-fluorophenyl)-[4-[1-(4-fluorophenyl)-3-methyl-6-[(2S)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 93299080
1,3-benzodioxol-5-yl-[4-(6-butyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
CID 42874924
1,3-benzodioxol-5-yl-[4-[2-(3-fluorophenyl)-5,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 42802685

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[4-[1-(4-fluorophenyl)-3-methyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[4-[1-(4-fluorophenyl)-3-methyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone (CID 42808657) is 1,3-benzodioxol-5-yl-[4-[1-(4-fluorophenyl)-3-methyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[4-[1-(4-fluorophenyl)-3-methyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[4-[1-(4-fluorophenyl)-3-methyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone is CCCc1nc(N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)c2c(C)nn(-c3ccc(F)cc3)c2n1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[4-[1-(4-fluorophenyl)-3-methyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is ZWOMYJVBPNTUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O3/c1-3-4-23-29-25(24-17(2)31-34(26(24)30-23)20-8-6-19(28)7-9-20)32-11-13-33(14-12-32)27(35)18-5-10-21-22(15-18)37-16-36-21/h5-10,15H,3-4,11-14,16H2,1-2H3.
What are the key properties of 1,3-benzodioxol-5-yl-[4-[1-(4-fluorophenyl)-3-methyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
1,3-benzodioxol-5-yl-[4-[1-(4-fluorophenyl)-3-methyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 502.55 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[4-[1-(4-fluorophenyl)-3-methyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 42808657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).