N-[1-(1,1-dioxo-2-pyridin-3-yl-1λ6,2,4-benzothiadiazin-3-yl)ethyl]-7H-purin-6-amine

C19H16N8O2S — CID 130337493

IUPACN-[1-(1,1-dioxo-2-pyridin-3-yl-1λ6,2,4-benzothiadiazin-3-yl)ethyl]-7H-purin-6-amine
SMILESCC(Nc1ncnc2nc[nH]c12)C1=Nc2ccccc2S(=O)(=O)N1c1cccnc1
InChIInChI=1S/C19H16N8O2S/c1-12(25-18-16-17(22-10-21-16)23-11-24-18)19-26-14-6-2-3-7-15(14)30(28,29)27(19)13-5-4-8-20-9-13/h2-12H,1H3,(H2,21,22,23,24,25)
InChIKeyASWQTSMREMJEEG-UHFFFAOYSA-N
MW420.46 g/mol
LogP2.49
Rot. Bonds4

About N-[1-(1,1-dioxo-2-pyridin-3-yl-1λ6,2,4-benzothiadiazin-3-yl)ethyl]-7H-purin-6-amine

N-[1-(1,1-dioxo-2-pyridin-3-yl-1λ6,2,4-benzothiadiazin-3-yl)ethyl]-7H-purin-6-amine (PubChem CID 130337493) has the molecular formula C19H16N8O2S and a molecular weight of 420.46 g/mol. Its IUPAC name is N-[1-(1,1-dioxo-2-pyridin-3-yl-1λ6,2,4-benzothiadiazin-3-yl)ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[1-(1,1-dioxo-2-pyridin-3-yl-1λ6,2,4-benzothiadiazin-3-yl)ethyl]-7H-purin-6-amine
PubChem CID130337493
Molecular FormulaC19H16N8O2S
Molecular Weight420.46 g/mol
Exact Mass420.11
IUPAC NameN-[1-(1,1-dioxo-2-pyridin-3-yl-1λ6,2,4-benzothiadiazin-3-yl)ethyl]-7H-purin-6-amine
SMILESCC(Nc1ncnc2nc[nH]c12)C1=Nc2ccccc2S(=O)(=O)N1c1cccnc1
InChIInChI=1S/C19H16N8O2S/c1-12(25-18-16-17(22-10-21-16)23-11-24-18)19-26-14-6-2-3-7-15(14)30(28,29)27(19)13-5-4-8-20-9-13/h2-12H,1H3,(H2,21,22,23,24,25)
InChIKeyASWQTSMREMJEEG-UHFFFAOYSA-N
XLogP2.49
TPSA129.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

DB-02197
CID 5288527
Sulfonamide deriv. 3c
CID 6539026
N-(2-(dimethylamino)ethyl)-4-((4-(imidazo(1,2-a)pyridin-3-yl)pyrimidin-2-yl)amino)benzene-1-sulfonamide
CID 6539027
Imidazo[1,2-b]pyridazine deriv. 2b
CID 6539038
2-[4-(N-(3-Dimethylaminopropyl)sulphamoyl)anilino]-
CID 5288595
4-[(4-{2-Methylimidazo[1,2-a]pyridin-3-yl}pyrimidin-2-yl)amino]benzene-1-sulfonamide
CID 6539011
Sulfonamide deriv. 3a
CID 6539024
Sulfonamide deriv. 3b
CID 6539025
Sulfonamide deriv. 3e
CID 6539028
3-({4-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)(methyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 10273854
3-({4-[(1,2-dimethyl-1H-1,3-benzodiazol-6-yl)(methyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 24949704
N-Methyl-3-(9h-Purin-6-Ylamino)benzenesulfonamide
CID 54675470

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,1-dioxo-2-pyridin-3-yl-1λ6,2,4-benzothiadiazin-3-yl)ethyl]-7H-purin-6-amine?
The IUPAC name of N-[1-(1,1-dioxo-2-pyridin-3-yl-1λ6,2,4-benzothiadiazin-3-yl)ethyl]-7H-purin-6-amine (CID 130337493) is N-[1-(1,1-dioxo-2-pyridin-3-yl-1λ6,2,4-benzothiadiazin-3-yl)ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[1-(1,1-dioxo-2-pyridin-3-yl-1λ6,2,4-benzothiadiazin-3-yl)ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[1-(1,1-dioxo-2-pyridin-3-yl-1λ6,2,4-benzothiadiazin-3-yl)ethyl]-7H-purin-6-amine is CC(Nc1ncnc2nc[nH]c12)C1=Nc2ccccc2S(=O)(=O)N1c1cccnc1.
What is the InChIKey of N-[1-(1,1-dioxo-2-pyridin-3-yl-1λ6,2,4-benzothiadiazin-3-yl)ethyl]-7H-purin-6-amine?
The InChIKey is ASWQTSMREMJEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N8O2S/c1-12(25-18-16-17(22-10-21-16)23-11-24-18)19-26-14-6-2-3-7-15(14)30(28,29)27(19)13-5-4-8-20-9-13/h2-12H,1H3,(H2,21,22,23,24,25).
What are the key properties of N-[1-(1,1-dioxo-2-pyridin-3-yl-1λ6,2,4-benzothiadiazin-3-yl)ethyl]-7H-purin-6-amine?
N-[1-(1,1-dioxo-2-pyridin-3-yl-1λ6,2,4-benzothiadiazin-3-yl)ethyl]-7H-purin-6-amine has a molecular weight of 420.46 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,1-dioxo-2-pyridin-3-yl-1λ6,2,4-benzothiadiazin-3-yl)ethyl]-7H-purin-6-amine is sourced from PubChem (CID 130337493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).