4-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]benzenesulfonamide

C21H23N7O2S — CID 67359486

IUPAC4-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]benzenesulfonamide
SMILESCC(C)n1cnc2c(NCCc3ccc(S(N)(=O)=O)cc3)nc(-c3cccnc3)nc21
InChIInChI=1S/C21H23N7O2S/c1-14(2)28-13-25-18-20(26-19(27-21(18)28)16-4-3-10-23-12-16)24-11-9-15-5-7-17(8-6-15)31(22,29)30/h3-8,10,12-14H,9,11H2,1-2H3,(H2,22,29,30)(H,24,26,27)
InChIKeyWGIDBERJORQZOI-UHFFFAOYSA-N
MW437.53 g/mol
LogP2.77
Rot. Bonds7

About 4-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]benzenesulfonamide

4-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]benzenesulfonamide (PubChem CID 67359486) has the molecular formula C21H23N7O2S and a molecular weight of 437.53 g/mol. Its IUPAC name is 4-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]benzenesulfonamide
PubChem CID67359486
Molecular FormulaC21H23N7O2S
Molecular Weight437.53 g/mol
Exact Mass437.16
IUPAC Name4-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]benzenesulfonamide
SMILESCC(C)n1cnc2c(NCCc3ccc(S(N)(=O)=O)cc3)nc(-c3cccnc3)nc21
InChIInChI=1S/C21H23N7O2S/c1-14(2)28-13-25-18-20(26-19(27-21(18)28)16-4-3-10-23-12-16)24-11-9-15-5-7-17(8-6-15)31(22,29)30/h3-8,10,12-14H,9,11H2,1-2H3,(H2,22,29,30)(H,24,26,27)
InChIKeyWGIDBERJORQZOI-UHFFFAOYSA-N
XLogP2.77
TPSA128.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]phenyl]methanesulfonamide
CID 59408944
2-methyl-4-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]phenol
CID 59408945
9-propan-2-yl-N-[3-(1H-pyrazol-4-yl)propyl]-2-pyridin-3-ylpurin-6-amine
CID 59408930
1-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]imidazolidin-2-one
CID 59408939
2-(2-aminopyrimidin-5-yl)-9-propan-2-yl-N-[(6-pyridin-3-yl-3-pyridinyl)methyl]purin-6-amine
CID 168994712
N-[2-(5-iodo-1H-indol-3-yl)ethyl]-9-propan-2-yl-2-pyridin-3-ylpurin-6-amine
CID 70875118
4-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol
CID 46215177
9-propan-2-yl-2-pyridin-3-yl-N-[(5-pyridin-4-yl-2-pyridinyl)methyl]purin-6-amine
CID 168994694
5-[6-[2-(4-methylphenyl)ethylamino]-9-propan-2-ylpurin-2-yl]pyridine-3-carbonitrile
CID 123605332
6-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-yl-2-N-(pyridin-3-ylmethyl)purine-2,6-diamine
CID 117080623
N-(4-bromophenyl)-9-propan-2-yl-2-pyridin-3-ylpurin-6-amine
CID 25053058
1-[3-[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]phenyl]ethanone
CID 117084022

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]benzenesulfonamide (CID 67359486) is 4-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]benzenesulfonamide is CC(C)n1cnc2c(NCCc3ccc(S(N)(=O)=O)cc3)nc(-c3cccnc3)nc21.
What is the InChIKey of 4-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]benzenesulfonamide?
The InChIKey is WGIDBERJORQZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O2S/c1-14(2)28-13-25-18-20(26-19(27-21(18)28)16-4-3-10-23-12-16)24-11-9-15-5-7-17(8-6-15)31(22,29)30/h3-8,10,12-14H,9,11H2,1-2H3,(H2,22,29,30)(H,24,26,27).
What are the key properties of 4-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]benzenesulfonamide?
4-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]benzenesulfonamide has a molecular weight of 437.53 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 67359486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).