2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-N-propan-2-ylsulfonylacetamide

C27H29N9O4S — CID 155103837

IUPAC2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-N-propan-2-ylsulfonylacetamide
SMILESCC(C)S(=O)(=O)NC(=O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C27H29N9O4S/c1-18(2)41(39,40)32-23(38)16-35-17-28-24-25(35)30-27(31-26(24)36-22-6-4-3-5-19(22)15-29-36)34-13-11-33(12-14-34)20-7-9-21(37)10-8-20/h3-10,15,17-18,37H,11-14,16H2,1-2H3,(H,32,38)
InChIKeyUKCVBVBRAMKYKZ-UHFFFAOYSA-N
MW575.66 g/mol
LogP2.05
Rot. Bonds7

About 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-N-propan-2-ylsulfonylacetamide

2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-N-propan-2-ylsulfonylacetamide (PubChem CID 155103837) has the molecular formula C27H29N9O4S and a molecular weight of 575.66 g/mol. Its IUPAC name is 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-N-propan-2-ylsulfonylacetamide.

Molecular Properties

Compound Name2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-N-propan-2-ylsulfonylacetamide
PubChem CID155103837
Molecular FormulaC27H29N9O4S
Molecular Weight575.66 g/mol
Exact Mass575.21
IUPAC Name2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-N-propan-2-ylsulfonylacetamide
SMILESCC(C)S(=O)(=O)NC(=O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C27H29N9O4S/c1-18(2)41(39,40)32-23(38)16-35-17-28-24-25(35)30-27(31-26(24)36-22-6-4-3-5-19(22)15-29-36)34-13-11-33(12-14-34)20-7-9-21(37)10-8-20/h3-10,15,17-18,37H,11-14,16H2,1-2H3,(H,32,38)
InChIKeyUKCVBVBRAMKYKZ-UHFFFAOYSA-N
XLogP2.05
TPSA151.37 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.66
LogP ≤ 52.05
H-Bond Donors ≤ 52
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-[(1S,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 90344769
1-[2-[[4-Amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]piperidine-4-carboxamide
CID 90344788
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
4-[2-[[4-Amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-one
CID 90345336
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
2-[bis(methylsulfonyl)amino]-N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide
CID 137145387
3-[4-amino-1-[[5-methyl-4-[(1R,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 144683786
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-N-propan-2-ylsulfonylacetamide?
The IUPAC name of 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-N-propan-2-ylsulfonylacetamide (CID 155103837) is 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-N-propan-2-ylsulfonylacetamide.
What is the SMILES notation for 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-N-propan-2-ylsulfonylacetamide?
The canonical SMILES for 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-N-propan-2-ylsulfonylacetamide is CC(C)S(=O)(=O)NC(=O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.
What is the InChIKey of 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-N-propan-2-ylsulfonylacetamide?
The InChIKey is UKCVBVBRAMKYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N9O4S/c1-18(2)41(39,40)32-23(38)16-35-17-28-24-25(35)30-27(31-26(24)36-22-6-4-3-5-19(22)15-29-36)34-13-11-33(12-14-34)20-7-9-21(37)10-8-20/h3-10,15,17-18,37H,11-14,16H2,1-2H3,(H,32,38).
What are the key properties of 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-N-propan-2-ylsulfonylacetamide?
2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-N-propan-2-ylsulfonylacetamide has a molecular weight of 575.66 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-N-propan-2-ylsulfonylacetamide is sourced from PubChem (CID 155103837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).