4-[4-[9-(2-aminoethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]phenol;N-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]ethyl]methanesulfonamide

C49H52N18O4S — CID 165050498

IUPAC4-[4-[9-(2-aminoethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]phenol;N-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.NCCn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C25H27N9O3S.C24H25N9O/c1-38(36,37)28-10-11-33-17-26-22-23(33)29-25(30-24(22)34-21-5-3-2-4-18(21)16-27-34)32-14-12-31(13-15-32)19-6-8-20(35)9-7-19;25-9-10-32-16-26-21-22(32)28-24(29-23(21)33-20-4-2-1-3-17(20)15-27-33)31-13-11-30(12-14-31)18-5-7-19(34)8-6-18/h2-9,16-17,28,35H,10-15H2,1H3;1-8,15-16,34H,9-14,25H2
InChIKeyPOVRMMXUDZUYPK-UHFFFAOYSA-N
MW989.14 g/mol
LogP3.90
Rot. Bonds12

About 4-[4-[9-(2-aminoethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]phenol;N-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]ethyl]methanesulfonamide

4-[4-[9-(2-aminoethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]phenol;N-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]ethyl]methanesulfonamide (PubChem CID 165050498) has the molecular formula C49H52N18O4S and a molecular weight of 989.14 g/mol. Its IUPAC name is 4-[4-[9-(2-aminoethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]phenol;N-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]ethyl]methanesulfonamide.

Molecular Properties

Compound Name4-[4-[9-(2-aminoethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]phenol;N-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]ethyl]methanesulfonamide
PubChem CID165050498
Molecular FormulaC49H52N18O4S
Molecular Weight989.14 g/mol
Exact Mass988.41
IUPAC Name4-[4-[9-(2-aminoethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]phenol;N-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.NCCn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C25H27N9O3S.C24H25N9O/c1-38(36,37)28-10-11-33-17-26-22-23(33)29-25(30-24(22)34-21-5-3-2-4-18(21)16-27-34)32-14-12-31(13-15-32)19-6-8-20(35)9-7-19;25-9-10-32-16-26-21-22(32)28-24(29-23(21)33-20-4-2-1-3-17(20)15-27-33)31-13-11-30(12-14-31)18-5-7-19(34)8-6-18/h2-9,16-17,28,35H,10-15H2,1H3;1-8,15-16,34H,9-14,25H2
InChIKeyPOVRMMXUDZUYPK-UHFFFAOYSA-N
XLogP3.90
TPSA248.45 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500989.14
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Analyze 4-[4-[9-(2-aminoethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]phenol;N-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]ethyl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
3-[4-amino-1-[[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 90345084
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
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
6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;6-[difluoro-[6-(1-methylsulfonylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;methane;6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;4-[[6-(1H-pyrazol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol;4-[[6-(2H-pyrrol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol;6-[[6-(2H-pyrrol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline
CID 161973178
N-[3-[4-amino-1-[[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-hydroxyphenyl]methanesulfonamide
CID 90344971
4-[2-[[9-propan-2-yl-2-[6-[3-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]-2H-indazol-5-yl]-3-pyridinyl]purin-6-yl]amino]propyl]phenol
CID 123382029
4-[2-[[1-[2-(4-Ethylpiperazin-1-yl)-9-(4-hydroxy-3-methylphenyl)purin-8-yl]-3-(4-methylpiperazin-1-yl)propyl]amino]purin-9-yl]-2-methylphenol
CID 123437420
4-[2-[[3-(Diethylamino)-1-[9-(4-hydroxy-3-methylphenyl)-2-[4-[9-(4-hydroxy-3-methylphenyl)-2-pyrrolidin-1-ylpurin-7-ium-7-yl]piperidin-1-yl]purin-8-yl]propyl]amino]purin-9-yl]-2-methylphenol
CID 123903882
2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-N-propylsulfonylacetamide
CID 155102843
4-[4-[6-indazol-1-yl-9-(2H-tetrazol-5-ylmethyl)purin-2-yl]piperazin-1-yl]phenol
CID 155102854

Frequently Asked Questions

What is the IUPAC name of 4-[4-[9-(2-aminoethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]phenol;N-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]ethyl]methanesulfonamide?
The IUPAC name of 4-[4-[9-(2-aminoethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]phenol;N-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]ethyl]methanesulfonamide (CID 165050498) is 4-[4-[9-(2-aminoethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]phenol;N-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]ethyl]methanesulfonamide.
What is the SMILES notation for 4-[4-[9-(2-aminoethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]phenol;N-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]ethyl]methanesulfonamide?
The canonical SMILES for 4-[4-[9-(2-aminoethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]phenol;N-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]ethyl]methanesulfonamide is CS(=O)(=O)NCCn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.NCCn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.
What is the InChIKey of 4-[4-[9-(2-aminoethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]phenol;N-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]ethyl]methanesulfonamide?
The InChIKey is POVRMMXUDZUYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N9O3S.C24H25N9O/c1-38(36,37)28-10-11-33-17-26-22-23(33)29-25(30-24(22)34-21-5-3-2-4-18(21)16-27-34)32-14-12-31(13-15-32)19-6-8-20(35)9-7-19;25-9-10-32-16-26-21-22(32)28-24(29-23(21)33-20-4-2-1-3-17(20)15-27-33)31-13-11-30(12-14-31)18-5-7-19(34)8-6-18/h2-9,16-17,28,35H,10-15H2,1H3;1-8,15-16,34H,9-14,25H2.
What are the key properties of 4-[4-[9-(2-aminoethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]phenol;N-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]ethyl]methanesulfonamide?
4-[4-[9-(2-aminoethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]phenol;N-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]ethyl]methanesulfonamide has a molecular weight of 989.14 g/mol, XLogP of 3.90, 12 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[9-(2-aminoethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]phenol;N-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 165050498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).