1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-methylsulfonylpropan-2-one

C26H26N8O4S — CID 164953631

IUPAC1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-methylsulfonylpropan-2-one
SMILESCS(=O)(=O)CC(=O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C26H26N8O4S/c1-39(37,38)16-21(36)15-33-17-27-23-24(33)29-26(30-25(23)34-22-5-3-2-4-18(22)14-28-34)32-12-10-31(11-13-32)19-6-8-20(35)9-7-19/h2-9,14,17,35H,10-13,15-16H2,1H3
InChIKeyDWEYFHNRWKNBII-UHFFFAOYSA-N
MW546.61 g/mol
LogP1.81
Rot. Bonds7

About 1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-methylsulfonylpropan-2-one

1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-methylsulfonylpropan-2-one (PubChem CID 164953631) has the molecular formula C26H26N8O4S and a molecular weight of 546.61 g/mol. Its IUPAC name is 1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-methylsulfonylpropan-2-one.

Molecular Properties

Compound Name1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-methylsulfonylpropan-2-one
PubChem CID164953631
Molecular FormulaC26H26N8O4S
Molecular Weight546.61 g/mol
Exact Mass546.18
IUPAC Name1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-methylsulfonylpropan-2-one
SMILESCS(=O)(=O)CC(=O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C26H26N8O4S/c1-39(37,38)16-21(36)15-33-17-27-23-24(33)29-26(30-25(23)34-22-5-3-2-4-18(22)14-28-34)32-12-10-31(11-13-32)19-6-8-20(35)9-7-19/h2-9,14,17,35H,10-13,15-16H2,1H3
InChIKeyDWEYFHNRWKNBII-UHFFFAOYSA-N
XLogP1.81
TPSA139.34 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.61
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Related Compounds

3-[4-amino-1-[[4-[(3S,5R)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 78320946
3-[4-Amino-1-[(5-methyl-4-thiomorpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 90344825
3-[4-Amino-1-[[5-methyl-4-(4-methylsulfonylpiperazin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 90345240
N-[2-[4-amino-3-(6-fluoro-5-hydroxyindol-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-phenylethenesulfonamide
CID 118064027
3,5-Difluoro-4-[[3-[5-(2-methylsulfonylethyl)-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenol
CID 118962607
3,5-Difluoro-4-[[3-[5-(3-methylsulfonylpropyl)-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenol
CID 118962623
3,5-Difluoro-4-[[3-[5-(3-methylsulfinylpropyl)-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenol
CID 118962752
3,5-difluoro-4-[[3-[5-[3-[(R)-methylsulfinyl]propyl]-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenol
CID 118962755
3-[4-Amino-1-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 154165874
2-[2-[4-(3-Fluoro-5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid
CID 155103676
4-[3-[3-(1,1-Dioxo-1,4-thiazinan-4-yl)-3-methylbutyl]-1-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorophenol
CID 178169618
4-[3-(Imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-5-pyridin-4-yl-1,2,4-triazol-4-yl]phenol
CID 144101289

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-methylsulfonylpropan-2-one?
The IUPAC name of 1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-methylsulfonylpropan-2-one (CID 164953631) is 1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-methylsulfonylpropan-2-one.
What is the SMILES notation for 1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-methylsulfonylpropan-2-one?
The canonical SMILES for 1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-methylsulfonylpropan-2-one is CS(=O)(=O)CC(=O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.
What is the InChIKey of 1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-methylsulfonylpropan-2-one?
The InChIKey is DWEYFHNRWKNBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8O4S/c1-39(37,38)16-21(36)15-33-17-27-23-24(33)29-26(30-25(23)34-22-5-3-2-4-18(22)14-28-34)32-12-10-31(11-13-32)19-6-8-20(35)9-7-19/h2-9,14,17,35H,10-13,15-16H2,1H3.
What are the key properties of 1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-methylsulfonylpropan-2-one?
1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-methylsulfonylpropan-2-one has a molecular weight of 546.61 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-methylsulfonylpropan-2-one is sourced from PubChem (CID 164953631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).