3-[3-[4-(aminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[2-(4-fluorophenyl)ethyl]-N-piperidin-4-ylbenzenesulfonamide

C32H33FN6O3S — CID 70645975

IUPAC3-[3-[4-(aminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[2-(4-fluorophenyl)ethyl]-N-piperidin-4-ylbenzenesulfonamide
SMILESNCc1ccc(-n2cc3cc(-c4cccc(S(=O)(=O)N(CCc5ccc(F)cc5)C5CCNCC5)c4)[nH]c3nc2=O)cc1
InChIInChI=1S/C32H33FN6O3S/c33-26-8-4-22(5-9-26)14-17-39(28-12-15-35-16-13-28)43(41,42)29-3-1-2-24(18-29)30-19-25-21-38(32(40)37-31(25)36-30)27-10-6-23(20-34)7-11-27/h1-11,18-19,21,28,35H,12-17,20,34H2,(H,36,37,40)
InChIKeyADXUOTCGYWWPNL-UHFFFAOYSA-N
MW600.72 g/mol
LogP3.96
Rot. Bonds9

About 3-[3-[4-(aminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[2-(4-fluorophenyl)ethyl]-N-piperidin-4-ylbenzenesulfonamide

3-[3-[4-(aminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[2-(4-fluorophenyl)ethyl]-N-piperidin-4-ylbenzenesulfonamide (PubChem CID 70645975) has the molecular formula C32H33FN6O3S and a molecular weight of 600.72 g/mol. Its IUPAC name is 3-[3-[4-(aminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[2-(4-fluorophenyl)ethyl]-N-piperidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-[3-[4-(aminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[2-(4-fluorophenyl)ethyl]-N-piperidin-4-ylbenzenesulfonamide
PubChem CID70645975
Molecular FormulaC32H33FN6O3S
Molecular Weight600.72 g/mol
Exact Mass600.23
IUPAC Name3-[3-[4-(aminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[2-(4-fluorophenyl)ethyl]-N-piperidin-4-ylbenzenesulfonamide
SMILESNCc1ccc(-n2cc3cc(-c4cccc(S(=O)(=O)N(CCc5ccc(F)cc5)C5CCNCC5)c4)[nH]c3nc2=O)cc1
InChIInChI=1S/C32H33FN6O3S/c33-26-8-4-22(5-9-26)14-17-39(28-12-15-35-16-13-28)43(41,42)29-3-1-2-24(18-29)30-19-25-21-38(32(40)37-31(25)36-30)27-10-6-23(20-34)7-11-27/h1-11,18-19,21,28,35H,12-17,20,34H2,(H,36,37,40)
InChIKeyADXUOTCGYWWPNL-UHFFFAOYSA-N
XLogP3.96
TPSA126.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.72
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[3-[4-(aminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[2-(4-fluorophenyl)ethyl]-N-piperidin-4-ylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(aminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[2-(4-fluorophenyl)ethyl]-N-piperidin-4-ylbenzenesulfonamide?
The IUPAC name of 3-[3-[4-(aminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[2-(4-fluorophenyl)ethyl]-N-piperidin-4-ylbenzenesulfonamide (CID 70645975) is 3-[3-[4-(aminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[2-(4-fluorophenyl)ethyl]-N-piperidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 3-[3-[4-(aminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[2-(4-fluorophenyl)ethyl]-N-piperidin-4-ylbenzenesulfonamide?
The canonical SMILES for 3-[3-[4-(aminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[2-(4-fluorophenyl)ethyl]-N-piperidin-4-ylbenzenesulfonamide is NCc1ccc(-n2cc3cc(-c4cccc(S(=O)(=O)N(CCc5ccc(F)cc5)C5CCNCC5)c4)[nH]c3nc2=O)cc1.
What is the InChIKey of 3-[3-[4-(aminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[2-(4-fluorophenyl)ethyl]-N-piperidin-4-ylbenzenesulfonamide?
The InChIKey is ADXUOTCGYWWPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN6O3S/c33-26-8-4-22(5-9-26)14-17-39(28-12-15-35-16-13-28)43(41,42)29-3-1-2-24(18-29)30-19-25-21-38(32(40)37-31(25)36-30)27-10-6-23(20-34)7-11-27/h1-11,18-19,21,28,35H,12-17,20,34H2,(H,36,37,40).
What are the key properties of 3-[3-[4-(aminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[2-(4-fluorophenyl)ethyl]-N-piperidin-4-ylbenzenesulfonamide?
3-[3-[4-(aminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[2-(4-fluorophenyl)ethyl]-N-piperidin-4-ylbenzenesulfonamide has a molecular weight of 600.72 g/mol, XLogP of 3.96, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(aminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[2-(4-fluorophenyl)ethyl]-N-piperidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 70645975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).