[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-5-methyl-2-pyridinyl]-(7H-purin-6-yl)methanone

C19H12ClF3N6OS — CID 143745115

IUPAC[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-5-methyl-2-pyridinyl]-(7H-purin-6-yl)methanone
SMILESCc1cnc(C(=O)c2ncnc3nc[nH]c23)c(NSc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C19H12ClF3N6OS/c1-9-4-13(29-31-10-2-3-12(20)11(5-10)19(21,22)23)14(24-6-9)17(30)15-16-18(27-7-25-15)28-8-26-16/h2-8,29H,1H3,(H,25,26,27,28)
InChIKeyRMTLWOJJTRIPAQ-UHFFFAOYSA-N
MW464.86 g/mol
LogP5.08
Rot. Bonds5

About [3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-5-methyl-2-pyridinyl]-(7H-purin-6-yl)methanone

[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-5-methyl-2-pyridinyl]-(7H-purin-6-yl)methanone (PubChem CID 143745115) has the molecular formula C19H12ClF3N6OS and a molecular weight of 464.86 g/mol. Its IUPAC name is [3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-5-methyl-2-pyridinyl]-(7H-purin-6-yl)methanone.

Molecular Properties

Compound Name[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-5-methyl-2-pyridinyl]-(7H-purin-6-yl)methanone
PubChem CID143745115
Molecular FormulaC19H12ClF3N6OS
Molecular Weight464.86 g/mol
Exact Mass464.04
IUPAC Name[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-5-methyl-2-pyridinyl]-(7H-purin-6-yl)methanone
SMILESCc1cnc(C(=O)c2ncnc3nc[nH]c23)c(NSc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C19H12ClF3N6OS/c1-9-4-13(29-31-10-2-3-12(20)11(5-10)19(21,22)23)14(24-6-9)17(30)15-16-18(27-7-25-15)28-8-26-16/h2-8,29H,1H3,(H,25,26,27,28)
InChIKeyRMTLWOJJTRIPAQ-UHFFFAOYSA-N
XLogP5.08
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.86
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-2-pyridinyl]-piperidin-1-ylmethanone
CID 143610582
4-chloro-N-[5-chloro-2-(7H-purine-6-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-propan-2-ylbenzenesulfonamide;3,4-dichloro-N-[5-methyl-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]benzenesulfonamide;N-[2-(7-hydroxy-5-methoxypyrrolo[2,3-b]pyridine-4-carbonyl)-5-methyl-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide
CID 157103636
4-chloro-N-[2-(7H-cyclopenta[b]pyridine-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[2-(7H-cyclopenta[d]pyrimidine-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
CID 167692524
4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-5-methyl-2-pyridinyl]-N-methyl-2,3-dihydro-1,4-benzoxazin-7-amine;ethane
CID 167495887
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]urea
CID 118720154
N-[3-[[3-[[4-chloro-3-(1,1-difluoroethyl)phenyl]sulfanylamino]-5-methyl-2-pyridinyl]oxy]phenyl]-N-methylbut-2-ynamide
CID 167495843
4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[2-(7H-cyclopenta[b]pyridine-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[2-(7H-cyclopenta[d]pyrimidine-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
CID 160727479
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(7H-purin-6-yloxy)phenyl]propanamide
CID 11539894
4-chloro-N-[2-(7H-cyclopenta[b]pyridine-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
CID 126755354
(2R)-N-(5-chloro-2-pyridinyl)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylpropanamide
CID 7397776
N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-b]pyridine-4-carbonyl)-5-methyl-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide
CID 129012455
3,4-dichloro-N-[4-deuterio-5-methyl-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]benzenesulfonamide
CID 159548045

Frequently Asked Questions

What is the IUPAC name of [3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-5-methyl-2-pyridinyl]-(7H-purin-6-yl)methanone?
The IUPAC name of [3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-5-methyl-2-pyridinyl]-(7H-purin-6-yl)methanone (CID 143745115) is [3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-5-methyl-2-pyridinyl]-(7H-purin-6-yl)methanone.
What is the SMILES notation for [3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-5-methyl-2-pyridinyl]-(7H-purin-6-yl)methanone?
The canonical SMILES for [3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-5-methyl-2-pyridinyl]-(7H-purin-6-yl)methanone is Cc1cnc(C(=O)c2ncnc3nc[nH]c23)c(NSc2ccc(Cl)c(C(F)(F)F)c2)c1.
What is the InChIKey of [3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-5-methyl-2-pyridinyl]-(7H-purin-6-yl)methanone?
The InChIKey is RMTLWOJJTRIPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3N6OS/c1-9-4-13(29-31-10-2-3-12(20)11(5-10)19(21,22)23)14(24-6-9)17(30)15-16-18(27-7-25-15)28-8-26-16/h2-8,29H,1H3,(H,25,26,27,28).
What are the key properties of [3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-5-methyl-2-pyridinyl]-(7H-purin-6-yl)methanone?
[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-5-methyl-2-pyridinyl]-(7H-purin-6-yl)methanone has a molecular weight of 464.86 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-5-methyl-2-pyridinyl]-(7H-purin-6-yl)methanone is sourced from PubChem (CID 143745115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).