N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methylphenyl]-4-iodobenzenesulfinamide

C24H24IN5OS — CID 142967828

IUPACN-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methylphenyl]-4-iodobenzenesulfinamide
SMILESCc1cc(-c2cn(C3CCCC3)c3ncnc(N)c23)ccc1NS(=O)c1ccc(I)cc1
InChIInChI=1S/C24H24IN5OS/c1-15-12-16(6-11-21(15)29-32(31)19-9-7-17(25)8-10-19)20-13-30(18-4-2-3-5-18)24-22(20)23(26)27-14-28-24/h6-14,18,29H,2-5H2,1H3,(H2,26,27,28)
InChIKeyIXHYXFYMNKRPII-UHFFFAOYSA-N
MW557.46 g/mol
LogP5.84
Rot. Bonds5

About N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methylphenyl]-4-iodobenzenesulfinamide

N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methylphenyl]-4-iodobenzenesulfinamide (PubChem CID 142967828) has the molecular formula C24H24IN5OS and a molecular weight of 557.46 g/mol. Its IUPAC name is N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methylphenyl]-4-iodobenzenesulfinamide.

Molecular Properties

Compound NameN-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methylphenyl]-4-iodobenzenesulfinamide
PubChem CID142967828
Molecular FormulaC24H24IN5OS
Molecular Weight557.46 g/mol
Exact Mass557.07
IUPAC NameN-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methylphenyl]-4-iodobenzenesulfinamide
SMILESCc1cc(-c2cn(C3CCCC3)c3ncnc(N)c23)ccc1NS(=O)c1ccc(I)cc1
InChIInChI=1S/C24H24IN5OS/c1-15-12-16(6-11-21(15)29-32(31)19-9-7-17(25)8-10-19)20-13-30(18-4-2-3-5-18)24-22(20)23(26)27-14-28-24/h6-14,18,29H,2-5H2,1H3,(H2,26,27,28)
InChIKeyIXHYXFYMNKRPII-UHFFFAOYSA-N
XLogP5.84
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.46
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-phenylbenzenesulfinamide
CID 58089341
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3,5-dichlorobenzenesulfinamide
CID 58089362
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-fluorobenzenesulfinamide
CID 58089307
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-bromo-2-fluorobenzenesulfinamide
CID 58089251
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,4,5-trichlorobenzenesulfinamide
CID 142967913
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfinamide
CID 58089272
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-bromo-5-chlorothiophene-2-sulfinamide
CID 58089279
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfinamide
CID 58089366
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-bromo-2-(trifluoromethoxy)benzenesulfinamide
CID 58089266
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-tert-butylphenyl]benzenesulfonamide
CID 58089333
7-cyclohexyl-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 54434264
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-1-phenylmethanesulfonamide
CID 54222271

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methylphenyl]-4-iodobenzenesulfinamide?
The IUPAC name of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methylphenyl]-4-iodobenzenesulfinamide (CID 142967828) is N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methylphenyl]-4-iodobenzenesulfinamide.
What is the SMILES notation for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methylphenyl]-4-iodobenzenesulfinamide?
The canonical SMILES for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methylphenyl]-4-iodobenzenesulfinamide is Cc1cc(-c2cn(C3CCCC3)c3ncnc(N)c23)ccc1NS(=O)c1ccc(I)cc1.
What is the InChIKey of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methylphenyl]-4-iodobenzenesulfinamide?
The InChIKey is IXHYXFYMNKRPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24IN5OS/c1-15-12-16(6-11-21(15)29-32(31)19-9-7-17(25)8-10-19)20-13-30(18-4-2-3-5-18)24-22(20)23(26)27-14-28-24/h6-14,18,29H,2-5H2,1H3,(H2,26,27,28).
What are the key properties of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methylphenyl]-4-iodobenzenesulfinamide?
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methylphenyl]-4-iodobenzenesulfinamide has a molecular weight of 557.46 g/mol, XLogP of 5.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methylphenyl]-4-iodobenzenesulfinamide is sourced from PubChem (CID 142967828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).