N-[5-[2-(difluoromethyl)-6-oxo-1-propyl-7H-purin-8-yl]-2-pyridinyl]-3-methoxybenzenesulfonamide

C21H20F2N6O4S — CID 67134907

IUPACN-[5-[2-(difluoromethyl)-6-oxo-1-propyl-7H-purin-8-yl]-2-pyridinyl]-3-methoxybenzenesulfonamide
SMILESCCCn1c(C(F)F)nc2nc(-c3ccc(NS(=O)(=O)c4cccc(OC)c4)nc3)[nH]c2c1=O
InChIInChI=1S/C21H20F2N6O4S/c1-3-9-29-20(17(22)23)27-19-16(21(29)30)25-18(26-19)12-7-8-15(24-11-12)28-34(31,32)14-6-4-5-13(10-14)33-2/h4-8,10-11,17H,3,9H2,1-2H3,(H,24,28)(H,25,26)
InChIKeySWFPRXQRHOJFEX-UHFFFAOYSA-N
MW490.49 g/mol
LogP3.34
Rot. Bonds8

About N-[5-[2-(difluoromethyl)-6-oxo-1-propyl-7H-purin-8-yl]-2-pyridinyl]-3-methoxybenzenesulfonamide

N-[5-[2-(difluoromethyl)-6-oxo-1-propyl-7H-purin-8-yl]-2-pyridinyl]-3-methoxybenzenesulfonamide (PubChem CID 67134907) has the molecular formula C21H20F2N6O4S and a molecular weight of 490.49 g/mol. Its IUPAC name is N-[5-[2-(difluoromethyl)-6-oxo-1-propyl-7H-purin-8-yl]-2-pyridinyl]-3-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[2-(difluoromethyl)-6-oxo-1-propyl-7H-purin-8-yl]-2-pyridinyl]-3-methoxybenzenesulfonamide
PubChem CID67134907
Molecular FormulaC21H20F2N6O4S
Molecular Weight490.49 g/mol
Exact Mass490.12
IUPAC NameN-[5-[2-(difluoromethyl)-6-oxo-1-propyl-7H-purin-8-yl]-2-pyridinyl]-3-methoxybenzenesulfonamide
SMILESCCCn1c(C(F)F)nc2nc(-c3ccc(NS(=O)(=O)c4cccc(OC)c4)nc3)[nH]c2c1=O
InChIInChI=1S/C21H20F2N6O4S/c1-3-9-29-20(17(22)23)27-19-16(21(29)30)25-18(26-19)12-7-8-15(24-11-12)28-34(31,32)14-6-4-5-13(10-14)33-2/h4-8,10-11,17H,3,9H2,1-2H3,(H,24,28)(H,25,26)
InChIKeySWFPRXQRHOJFEX-UHFFFAOYSA-N
XLogP3.34
TPSA131.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[5-[2-(difluoromethyl)-6-oxo-1-propyl-7H-purin-8-yl]-2-pyridinyl]-3-methoxybenzenesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

Fluazaindolizine
CID 46944253
4-methoxy-N'-{[1-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]carbonyl}benzenesulfonohydrazide
CID 1485014
1-Ethyl-8-(4-(4-(4-methoxyphenyl)piperazine-1-sulfonyl)phenyl)-3,7-dihydropurine-2,6-dione
CID 44185873
8-(4-(4-(4-Methoxyphenyl)piperazine-1-sulfonyl)phenyl)-1-propyl-3,7-dihydropurine-2,6-dione
CID 44185874
N-[5-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-pyridinyl]-4-methylbenzenesulfonamide
CID 56659594
N-[5-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-pyridinyl]benzenesulfonamide
CID 56673435
2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-6-methyl-3H-purino[9,8-a]pyridin-4-one
CID 135964421
2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-7-methyl-3H-purino[9,8-a]pyridin-4-one
CID 135964425
2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-8-methyl-3H-purino[9,8-a]pyridin-4-one
CID 135964426
2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3H-purino[9,8-a]pyridin-4-one
CID 136034783
6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-N-[2-(dimethylamino)ethyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 145969841
8-[4-[4-(3-Fluoro-4-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione
CID 155556884

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(difluoromethyl)-6-oxo-1-propyl-7H-purin-8-yl]-2-pyridinyl]-3-methoxybenzenesulfonamide?
The IUPAC name of N-[5-[2-(difluoromethyl)-6-oxo-1-propyl-7H-purin-8-yl]-2-pyridinyl]-3-methoxybenzenesulfonamide (CID 67134907) is N-[5-[2-(difluoromethyl)-6-oxo-1-propyl-7H-purin-8-yl]-2-pyridinyl]-3-methoxybenzenesulfonamide.
What is the SMILES notation for N-[5-[2-(difluoromethyl)-6-oxo-1-propyl-7H-purin-8-yl]-2-pyridinyl]-3-methoxybenzenesulfonamide?
The canonical SMILES for N-[5-[2-(difluoromethyl)-6-oxo-1-propyl-7H-purin-8-yl]-2-pyridinyl]-3-methoxybenzenesulfonamide is CCCn1c(C(F)F)nc2nc(-c3ccc(NS(=O)(=O)c4cccc(OC)c4)nc3)[nH]c2c1=O.
What is the InChIKey of N-[5-[2-(difluoromethyl)-6-oxo-1-propyl-7H-purin-8-yl]-2-pyridinyl]-3-methoxybenzenesulfonamide?
The InChIKey is SWFPRXQRHOJFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N6O4S/c1-3-9-29-20(17(22)23)27-19-16(21(29)30)25-18(26-19)12-7-8-15(24-11-12)28-34(31,32)14-6-4-5-13(10-14)33-2/h4-8,10-11,17H,3,9H2,1-2H3,(H,24,28)(H,25,26).
What are the key properties of N-[5-[2-(difluoromethyl)-6-oxo-1-propyl-7H-purin-8-yl]-2-pyridinyl]-3-methoxybenzenesulfonamide?
N-[5-[2-(difluoromethyl)-6-oxo-1-propyl-7H-purin-8-yl]-2-pyridinyl]-3-methoxybenzenesulfonamide has a molecular weight of 490.49 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(difluoromethyl)-6-oxo-1-propyl-7H-purin-8-yl]-2-pyridinyl]-3-methoxybenzenesulfonamide is sourced from PubChem (CID 67134907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).