N-[2-chloro-4-methyl-5-[2-(pyrimidin-4-ylamino)-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide

C21H15ClF2N6O2S — CID 118302627

IUPACN-[2-chloro-4-methyl-5-[2-(pyrimidin-4-ylamino)-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCc1c(-c2ccnc(Nc3ccncn3)c2)cnc(Cl)c1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C21H15ClF2N6O2S/c1-12-15(13-4-7-26-19(8-13)29-18-5-6-25-11-28-18)10-27-21(22)20(12)30-33(31,32)17-3-2-14(23)9-16(17)24/h2-11,30H,1H3,(H,25,26,28,29)
InChIKeyYYTIYOGJVAGAIG-UHFFFAOYSA-N
MW488.91 g/mol
LogP4.72
Rot. Bonds6

About N-[2-chloro-4-methyl-5-[2-(pyrimidin-4-ylamino)-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide

N-[2-chloro-4-methyl-5-[2-(pyrimidin-4-ylamino)-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 118302627) has the molecular formula C21H15ClF2N6O2S and a molecular weight of 488.91 g/mol. Its IUPAC name is N-[2-chloro-4-methyl-5-[2-(pyrimidin-4-ylamino)-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-4-methyl-5-[2-(pyrimidin-4-ylamino)-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
PubChem CID118302627
Molecular FormulaC21H15ClF2N6O2S
Molecular Weight488.91 g/mol
Exact Mass488.06
IUPAC NameN-[2-chloro-4-methyl-5-[2-(pyrimidin-4-ylamino)-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCc1c(-c2ccnc(Nc3ccncn3)c2)cnc(Cl)c1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C21H15ClF2N6O2S/c1-12-15(13-4-7-26-19(8-13)29-18-5-6-25-11-28-18)10-27-21(22)20(12)30-33(31,32)17-3-2-14(23)9-16(17)24/h2-11,30H,1H3,(H,25,26,28,29)
InChIKeyYYTIYOGJVAGAIG-UHFFFAOYSA-N
XLogP4.72
TPSA109.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.91
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-methyl-5-[2-(pyrimidin-4-ylamino)-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[2-chloro-4-methyl-5-[2-(pyrimidin-4-ylamino)-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 118302627) is N-[2-chloro-4-methyl-5-[2-(pyrimidin-4-ylamino)-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[2-chloro-4-methyl-5-[2-(pyrimidin-4-ylamino)-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[2-chloro-4-methyl-5-[2-(pyrimidin-4-ylamino)-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide is Cc1c(-c2ccnc(Nc3ccncn3)c2)cnc(Cl)c1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of N-[2-chloro-4-methyl-5-[2-(pyrimidin-4-ylamino)-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is YYTIYOGJVAGAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF2N6O2S/c1-12-15(13-4-7-26-19(8-13)29-18-5-6-25-11-28-18)10-27-21(22)20(12)30-33(31,32)17-3-2-14(23)9-16(17)24/h2-11,30H,1H3,(H,25,26,28,29).
What are the key properties of N-[2-chloro-4-methyl-5-[2-(pyrimidin-4-ylamino)-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
N-[2-chloro-4-methyl-5-[2-(pyrimidin-4-ylamino)-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 488.91 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-methyl-5-[2-(pyrimidin-4-ylamino)-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 118302627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).