N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-1-(2-nitrophenyl)methanesulfonamide

C23H22FN7O4S — CID 59981333

IUPACN-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-1-(2-nitrophenyl)methanesulfonamide
SMILESNc1ncnc2c1c(-c1ccc(NS(=O)(=O)Cc3ccccc3[N+](=O)[O-])c(F)c1)nn2C1CCCC1
InChIInChI=1S/C23H22FN7O4S/c24-17-11-14(21-20-22(25)26-13-27-23(20)30(28-21)16-6-2-3-7-16)9-10-18(17)29-36(34,35)12-15-5-1-4-8-19(15)31(32)33/h1,4-5,8-11,13,16,29H,2-3,6-7,12H2,(H2,25,26,27)
InChIKeyIYUYNINPECITSM-UHFFFAOYSA-N
MW511.54 g/mol
LogP4.18
Rot. Bonds7

About N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-1-(2-nitrophenyl)methanesulfonamide

N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-1-(2-nitrophenyl)methanesulfonamide (PubChem CID 59981333) has the molecular formula C23H22FN7O4S and a molecular weight of 511.54 g/mol. Its IUPAC name is N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-1-(2-nitrophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-1-(2-nitrophenyl)methanesulfonamide
PubChem CID59981333
Molecular FormulaC23H22FN7O4S
Molecular Weight511.54 g/mol
Exact Mass511.14
IUPAC NameN-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-1-(2-nitrophenyl)methanesulfonamide
SMILESNc1ncnc2c1c(-c1ccc(NS(=O)(=O)Cc3ccccc3[N+](=O)[O-])c(F)c1)nn2C1CCCC1
InChIInChI=1S/C23H22FN7O4S/c24-17-11-14(21-20-22(25)26-13-27-23(20)30(28-21)16-6-2-3-7-16)9-10-18(17)29-36(34,35)12-15-5-1-4-8-19(15)31(32)33/h1,4-5,8-11,13,16,29H,2-3,6-7,12H2,(H2,25,26,27)
InChIKeyIYUYNINPECITSM-UHFFFAOYSA-N
XLogP4.18
TPSA158.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.54
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-1-(2-nitrophenyl)methanesulfonamide?
The IUPAC name of N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-1-(2-nitrophenyl)methanesulfonamide (CID 59981333) is N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-1-(2-nitrophenyl)methanesulfonamide.
What is the SMILES notation for N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-1-(2-nitrophenyl)methanesulfonamide?
The canonical SMILES for N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-1-(2-nitrophenyl)methanesulfonamide is Nc1ncnc2c1c(-c1ccc(NS(=O)(=O)Cc3ccccc3[N+](=O)[O-])c(F)c1)nn2C1CCCC1.
What is the InChIKey of N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-1-(2-nitrophenyl)methanesulfonamide?
The InChIKey is IYUYNINPECITSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7O4S/c24-17-11-14(21-20-22(25)26-13-27-23(20)30(28-21)16-6-2-3-7-16)9-10-18(17)29-36(34,35)12-15-5-1-4-8-19(15)31(32)33/h1,4-5,8-11,13,16,29H,2-3,6-7,12H2,(H2,25,26,27).
What are the key properties of N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-1-(2-nitrophenyl)methanesulfonamide?
N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-1-(2-nitrophenyl)methanesulfonamide has a molecular weight of 511.54 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-1-(2-nitrophenyl)methanesulfonamide is sourced from PubChem (CID 59981333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).