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

C23H21F2N5OS — CID 58089307

IUPACN-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-fluorobenzenesulfinamide
SMILESNc1ncnc2c1c(-c1ccc(NS(=O)c3ccccc3F)c(F)c1)cn2C1CCCC1
InChIInChI=1S/C23H21F2N5OS/c24-17-7-3-4-8-20(17)32(31)29-19-10-9-14(11-18(19)25)16-12-30(15-5-1-2-6-15)23-21(16)22(26)27-13-28-23/h3-4,7-13,15,29H,1-2,5-6H2,(H2,26,27,28)
InChIKeyPLKASXQZOLNPMA-UHFFFAOYSA-N
MW453.52 g/mol
LogP5.21
Rot. Bonds5

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

N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-fluorobenzenesulfinamide (PubChem CID 58089307) has the molecular formula C23H21F2N5OS and a molecular weight of 453.52 g/mol. Its IUPAC name is N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-fluorobenzenesulfinamide.

Molecular Properties

Compound NameN-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-fluorobenzenesulfinamide
PubChem CID58089307
Molecular FormulaC23H21F2N5OS
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC NameN-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-fluorobenzenesulfinamide
SMILESNc1ncnc2c1c(-c1ccc(NS(=O)c3ccccc3F)c(F)c1)cn2C1CCCC1
InChIInChI=1S/C23H21F2N5OS/c24-17-7-3-4-8-20(17)32(31)29-19-10-9-14(11-18(19)25)16-12-30(15-5-1-2-6-15)23-21(16)22(26)27-13-28-23/h3-4,7-13,15,29H,1-2,5-6H2,(H2,26,27,28)
InChIKeyPLKASXQZOLNPMA-UHFFFAOYSA-N
XLogP5.21
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.52
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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]-4-phenylbenzenesulfinamide
CID 58089341
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]-3,5-dichlorobenzenesulfinamide
CID 58089362
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-fluorophenyl]-3-bromo-5-chlorothiophene-2-sulfinamide
CID 58089279
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]-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]naphthalene-1-sulfonamide
CID 58089253
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methylphenyl]-4-iodobenzenesulfinamide
CID 142967828
5-[3-fluoro-4-(methylamino)phenyl]-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 166871957
7-cyclohexyl-5-[4-[[6-(dimethylamino)naphthalen-1-yl]sulfanylamino]-3-fluorophenyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 142967877

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-fluorobenzenesulfinamide?
The IUPAC name of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-fluorobenzenesulfinamide (CID 58089307) is N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-fluorobenzenesulfinamide.
What is the SMILES notation for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-fluorobenzenesulfinamide?
The canonical SMILES for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-fluorobenzenesulfinamide is Nc1ncnc2c1c(-c1ccc(NS(=O)c3ccccc3F)c(F)c1)cn2C1CCCC1.
What is the InChIKey of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-fluorobenzenesulfinamide?
The InChIKey is PLKASXQZOLNPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5OS/c24-17-7-3-4-8-20(17)32(31)29-19-10-9-14(11-18(19)25)16-12-30(15-5-1-2-6-15)23-21(16)22(26)27-13-28-23/h3-4,7-13,15,29H,1-2,5-6H2,(H2,26,27,28).
What are the key properties of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-fluorobenzenesulfinamide?
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-fluorobenzenesulfinamide has a molecular weight of 453.52 g/mol, XLogP of 5.21, 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-fluorophenyl]-2-fluorobenzenesulfinamide is sourced from PubChem (CID 58089307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).