2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-(1-propylsulfonylazetidin-3-yl)pyrimidin-4-amine

C24H24ClFN6O4S2 — CID 67285263

IUPAC2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-(1-propylsulfonylazetidin-3-yl)pyrimidin-4-amine
SMILESCCCS(=O)(=O)N1CC(Nc2nc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncc(Cl)cc34)ncc2F)C1
InChIInChI=1S/C24H24ClFN6O4S2/c1-3-8-37(33,34)31-12-17(13-31)29-23-21(26)11-27-22(30-23)20-14-32(24-19(20)9-16(25)10-28-24)38(35,36)18-6-4-15(2)5-7-18/h4-7,9-11,14,17H,3,8,12-13H2,1-2H3,(H,27,29,30)
InChIKeyDPBSIEOCINGKLL-UHFFFAOYSA-N
MW579.08 g/mol
LogP3.67
Rot. Bonds8

About 2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-(1-propylsulfonylazetidin-3-yl)pyrimidin-4-amine

2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-(1-propylsulfonylazetidin-3-yl)pyrimidin-4-amine (PubChem CID 67285263) has the molecular formula C24H24ClFN6O4S2 and a molecular weight of 579.08 g/mol. Its IUPAC name is 2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-(1-propylsulfonylazetidin-3-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-(1-propylsulfonylazetidin-3-yl)pyrimidin-4-amine
PubChem CID67285263
Molecular FormulaC24H24ClFN6O4S2
Molecular Weight579.08 g/mol
Exact Mass578.10
IUPAC Name2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-(1-propylsulfonylazetidin-3-yl)pyrimidin-4-amine
SMILESCCCS(=O)(=O)N1CC(Nc2nc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncc(Cl)cc34)ncc2F)C1
InChIInChI=1S/C24H24ClFN6O4S2/c1-3-8-37(33,34)31-12-17(13-31)29-23-21(26)11-27-22(30-23)20-14-32(24-19(20)9-16(25)10-28-24)38(35,36)18-6-4-15(2)5-7-18/h4-7,9-11,14,17H,3,8,12-13H2,1-2H3,(H,27,29,30)
InChIKeyDPBSIEOCINGKLL-UHFFFAOYSA-N
XLogP3.67
TPSA127.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.08
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-(1-propylsulfonylazetidin-3-yl)pyrimidin-4-amine?
The IUPAC name of 2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-(1-propylsulfonylazetidin-3-yl)pyrimidin-4-amine (CID 67285263) is 2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-(1-propylsulfonylazetidin-3-yl)pyrimidin-4-amine.
What is the SMILES notation for 2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-(1-propylsulfonylazetidin-3-yl)pyrimidin-4-amine?
The canonical SMILES for 2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-(1-propylsulfonylazetidin-3-yl)pyrimidin-4-amine is CCCS(=O)(=O)N1CC(Nc2nc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncc(Cl)cc34)ncc2F)C1.
What is the InChIKey of 2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-(1-propylsulfonylazetidin-3-yl)pyrimidin-4-amine?
The InChIKey is DPBSIEOCINGKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN6O4S2/c1-3-8-37(33,34)31-12-17(13-31)29-23-21(26)11-27-22(30-23)20-14-32(24-19(20)9-16(25)10-28-24)38(35,36)18-6-4-15(2)5-7-18/h4-7,9-11,14,17H,3,8,12-13H2,1-2H3,(H,27,29,30).
What are the key properties of 2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-(1-propylsulfonylazetidin-3-yl)pyrimidin-4-amine?
2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-(1-propylsulfonylazetidin-3-yl)pyrimidin-4-amine has a molecular weight of 579.08 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-(1-propylsulfonylazetidin-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 67285263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).