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

C22H25N7O2S — CID 59408944

IUPACN-[4-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]phenyl]methanesulfonamide
SMILESCC(C)n1cnc2c(NCCc3ccc(NS(C)(=O)=O)cc3)nc(-c3cccnc3)nc21
InChIInChI=1S/C22H25N7O2S/c1-15(2)29-14-25-19-21(26-20(27-22(19)29)17-5-4-11-23-13-17)24-12-10-16-6-8-18(9-7-16)28-32(3,30)31/h4-9,11,13-15,28H,10,12H2,1-3H3,(H,24,26,27)
InChIKeyFYQZHIRJPCEQDD-UHFFFAOYSA-N
MW451.56 g/mol
LogP3.50
Rot. Bonds8

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

N-[4-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]phenyl]methanesulfonamide (PubChem CID 59408944) has the molecular formula C22H25N7O2S and a molecular weight of 451.56 g/mol. Its IUPAC name is N-[4-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]phenyl]methanesulfonamide
PubChem CID59408944
Molecular FormulaC22H25N7O2S
Molecular Weight451.56 g/mol
Exact Mass451.18
IUPAC NameN-[4-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]phenyl]methanesulfonamide
SMILESCC(C)n1cnc2c(NCCc3ccc(NS(C)(=O)=O)cc3)nc(-c3cccnc3)nc21
InChIInChI=1S/C22H25N7O2S/c1-15(2)29-14-25-19-21(26-20(27-22(19)29)17-5-4-11-23-13-17)24-12-10-16-6-8-18(9-7-16)28-32(3,30)31/h4-9,11,13-15,28H,10,12H2,1-3H3,(H,24,26,27)
InChIKeyFYQZHIRJPCEQDD-UHFFFAOYSA-N
XLogP3.50
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]phenyl]methanesulfonamide with MolForge

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Related Compounds

4-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]benzenesulfonamide
CID 67359486
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
N-(4-bromophenyl)-9-propan-2-yl-2-pyridin-3-ylpurin-6-amine
CID 25053058
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
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 N-[4-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]phenyl]methanesulfonamide (CID 59408944) is N-[4-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]phenyl]methanesulfonamide is CC(C)n1cnc2c(NCCc3ccc(NS(C)(=O)=O)cc3)nc(-c3cccnc3)nc21.
What is the InChIKey of N-[4-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]phenyl]methanesulfonamide?
The InChIKey is FYQZHIRJPCEQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O2S/c1-15(2)29-14-25-19-21(26-20(27-22(19)29)17-5-4-11-23-13-17)24-12-10-16-6-8-18(9-7-16)28-32(3,30)31/h4-9,11,13-15,28H,10,12H2,1-3H3,(H,24,26,27).
What are the key properties of N-[4-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]phenyl]methanesulfonamide?
N-[4-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]phenyl]methanesulfonamide has a molecular weight of 451.56 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 59408944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).