1-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-5-fluorocyclohexa-2,4-diene-1-sulfonamide

C23H23ClFN5O2S — CID 70208829

IUPAC1-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-5-fluorocyclohexa-2,4-diene-1-sulfonamide
SMILESNc1ncnc2c1c(-c1ccc(C3(S(N)(=O)=O)C=CC=C(F)C3)c(Cl)c1)cn2C1CCCC1
InChIInChI=1S/C23H23ClFN5O2S/c24-19-10-14(7-8-18(19)23(33(27,31)32)9-3-4-15(25)11-23)17-12-30(16-5-1-2-6-16)22-20(17)21(26)28-13-29-22/h3-4,7-10,12-13,16H,1-2,5-6,11H2,(H2,26,28,29)(H2,27,31,32)
InChIKeyLQRLNUIKFIVCDT-UHFFFAOYSA-N
MW487.99 g/mol
LogP4.75
Rot. Bonds4

About 1-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-5-fluorocyclohexa-2,4-diene-1-sulfonamide

1-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-5-fluorocyclohexa-2,4-diene-1-sulfonamide (PubChem CID 70208829) has the molecular formula C23H23ClFN5O2S and a molecular weight of 487.99 g/mol. Its IUPAC name is 1-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-5-fluorocyclohexa-2,4-diene-1-sulfonamide.

Molecular Properties

Compound Name1-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-5-fluorocyclohexa-2,4-diene-1-sulfonamide
PubChem CID70208829
Molecular FormulaC23H23ClFN5O2S
Molecular Weight487.99 g/mol
Exact Mass487.12
IUPAC Name1-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-5-fluorocyclohexa-2,4-diene-1-sulfonamide
SMILESNc1ncnc2c1c(-c1ccc(C3(S(N)(=O)=O)C=CC=C(F)C3)c(Cl)c1)cn2C1CCCC1
InChIInChI=1S/C23H23ClFN5O2S/c24-19-10-14(7-8-18(19)23(33(27,31)32)9-3-4-15(25)11-23)17-12-30(16-5-1-2-6-16)22-20(17)21(26)28-13-29-22/h3-4,7-10,12-13,16H,1-2,5-6,11H2,(H2,26,28,29)(H2,27,31,32)
InChIKeyLQRLNUIKFIVCDT-UHFFFAOYSA-N
XLogP4.75
TPSA116.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.99
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-2H-pyridine-3-sulfonamide
CID 151157560
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-chlorophenyl]-2-fluorobenzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-3-fluorobenzenesulfonamide
CID 161270563
7-cyclopentyl-5-[1-(2,6-difluorophenyl)sulfonylindol-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 67218829
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-phenylbenzenesulfinamide
CID 58089341
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-fluorophenyl]-3-bromo-5-chlorothiophene-2-sulfinamide
CID 58089279
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-fluorobenzenesulfinamide
CID 58089307
5-(2-aminopyrimidin-5-yl)-7-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine
CID 162364990
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-fluorophenyl]-4-bromo-2-fluorobenzenesulfinamide
CID 58089251

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-5-fluorocyclohexa-2,4-diene-1-sulfonamide?
The IUPAC name of 1-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-5-fluorocyclohexa-2,4-diene-1-sulfonamide (CID 70208829) is 1-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-5-fluorocyclohexa-2,4-diene-1-sulfonamide.
What is the SMILES notation for 1-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-5-fluorocyclohexa-2,4-diene-1-sulfonamide?
The canonical SMILES for 1-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-5-fluorocyclohexa-2,4-diene-1-sulfonamide is Nc1ncnc2c1c(-c1ccc(C3(S(N)(=O)=O)C=CC=C(F)C3)c(Cl)c1)cn2C1CCCC1.
What is the InChIKey of 1-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-5-fluorocyclohexa-2,4-diene-1-sulfonamide?
The InChIKey is LQRLNUIKFIVCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN5O2S/c24-19-10-14(7-8-18(19)23(33(27,31)32)9-3-4-15(25)11-23)17-12-30(16-5-1-2-6-16)22-20(17)21(26)28-13-29-22/h3-4,7-10,12-13,16H,1-2,5-6,11H2,(H2,26,28,29)(H2,27,31,32).
What are the key properties of 1-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-5-fluorocyclohexa-2,4-diene-1-sulfonamide?
1-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-5-fluorocyclohexa-2,4-diene-1-sulfonamide has a molecular weight of 487.99 g/mol, XLogP of 4.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-5-fluorocyclohexa-2,4-diene-1-sulfonamide is sourced from PubChem (CID 70208829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).