3-[[4-(2-hydroxyethylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]benzenesulfonamide

C14H17N7O3S — CID 134158195

IUPAC3-[[4-(2-hydroxyethylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]benzenesulfonamide
SMILESCn1ncc2c(NCCO)nc(Nc3cccc(S(N)(=O)=O)c3)nc21
InChIInChI=1S/C14H17N7O3S/c1-21-13-11(8-17-21)12(16-5-6-22)19-14(20-13)18-9-3-2-4-10(7-9)25(15,23)24/h2-4,7-8,22H,5-6H2,1H3,(H2,15,23,24)(H2,16,18,19,20)
InChIKeyAIHVYLFNRKIYPU-UHFFFAOYSA-N
MW363.40 g/mol
LogP0.16
Rot. Bonds6

About 3-[[4-(2-hydroxyethylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]benzenesulfonamide

3-[[4-(2-hydroxyethylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]benzenesulfonamide (PubChem CID 134158195) has the molecular formula C14H17N7O3S and a molecular weight of 363.40 g/mol. Its IUPAC name is 3-[[4-(2-hydroxyethylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-(2-hydroxyethylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]benzenesulfonamide
PubChem CID134158195
Molecular FormulaC14H17N7O3S
Molecular Weight363.40 g/mol
Exact Mass363.11
IUPAC Name3-[[4-(2-hydroxyethylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]benzenesulfonamide
SMILESCn1ncc2c(NCCO)nc(Nc3cccc(S(N)(=O)=O)c3)nc21
InChIInChI=1S/C14H17N7O3S/c1-21-13-11(8-17-21)12(16-5-6-22)19-14(20-13)18-9-3-2-4-10(7-9)25(15,23)24/h2-4,7-8,22H,5-6H2,1H3,(H2,15,23,24)(H2,16,18,19,20)
InChIKeyAIHVYLFNRKIYPU-UHFFFAOYSA-N
XLogP0.16
TPSA148.05 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 50.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

Imidazo[1,2-b]pyridazine deriv. 2c
CID 6539039
Imidazo[1,2-b]pyridazine deriv. 4b
CID 6539044
N-methyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)benzenesulfonamide
CID 54675502
N-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-(2-hydroxyethyl)methanesulfonamide
CID 56672286
N-[5-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]-N-(2-hydroxyethyl)methanesulfonamide
CID 56675318
N-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-propan-2-ylmethanesulfonamide
CID 56678661
N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide
CID 67995854
Imidazo[1,2-b]pyridazine deriv. 2f
CID 6539041
2-[[1-(4-Fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-(2-hydroxyethyl)amino]ethanol
CID 16033929
N-ethyl-4-fluoro-N-[3,3,3-trifluoro-2-hydroxy-2-[[(6-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]propyl]benzenesulfonamide
CID 45268476
N-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-(3-hydroxypropyl)methanesulfonamide
CID 56668430
4-[(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)amino]-N-(2-hydroxyethyl)benzenesulfonamide
CID 78319161

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-hydroxyethylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[4-(2-hydroxyethylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]benzenesulfonamide (CID 134158195) is 3-[[4-(2-hydroxyethylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[4-(2-hydroxyethylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[4-(2-hydroxyethylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]benzenesulfonamide is Cn1ncc2c(NCCO)nc(Nc3cccc(S(N)(=O)=O)c3)nc21.
What is the InChIKey of 3-[[4-(2-hydroxyethylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]benzenesulfonamide?
The InChIKey is AIHVYLFNRKIYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N7O3S/c1-21-13-11(8-17-21)12(16-5-6-22)19-14(20-13)18-9-3-2-4-10(7-9)25(15,23)24/h2-4,7-8,22H,5-6H2,1H3,(H2,15,23,24)(H2,16,18,19,20).
What are the key properties of 3-[[4-(2-hydroxyethylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]benzenesulfonamide?
3-[[4-(2-hydroxyethylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]benzenesulfonamide has a molecular weight of 363.40 g/mol, XLogP of 0.16, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-hydroxyethylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]benzenesulfonamide is sourced from PubChem (CID 134158195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).