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

C33H35FN6O3S — CID 66581552

IUPAC4-[3-[4-(aminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[3-(4-fluorophenyl)propyl]-N-piperidin-4-ylbenzenesulfonamide
SMILESNCc1ccc(-n2cc3cc(-c4ccc(S(=O)(=O)N(CCCc5ccc(F)cc5)C5CCNCC5)cc4)[nH]c3nc2=O)cc1
InChIInChI=1S/C33H35FN6O3S/c34-27-9-3-23(4-10-27)2-1-19-40(29-15-17-36-18-16-29)44(42,43)30-13-7-25(8-14-30)31-20-26-22-39(33(41)38-32(26)37-31)28-11-5-24(21-35)6-12-28/h3-14,20,22,29,36H,1-2,15-19,21,35H2,(H,37,38,41)
InChIKeyOJAYLAHBWVRRNC-UHFFFAOYSA-N
MW614.75 g/mol
LogP4.35
Rot. Bonds10

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

4-[3-[4-(aminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[3-(4-fluorophenyl)propyl]-N-piperidin-4-ylbenzenesulfonamide (PubChem CID 66581552) has the molecular formula C33H35FN6O3S and a molecular weight of 614.75 g/mol. Its IUPAC name is 4-[3-[4-(aminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[3-(4-fluorophenyl)propyl]-N-piperidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[3-[4-(aminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[3-(4-fluorophenyl)propyl]-N-piperidin-4-ylbenzenesulfonamide
PubChem CID66581552
Molecular FormulaC33H35FN6O3S
Molecular Weight614.75 g/mol
Exact Mass614.25
IUPAC Name4-[3-[4-(aminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[3-(4-fluorophenyl)propyl]-N-piperidin-4-ylbenzenesulfonamide
SMILESNCc1ccc(-n2cc3cc(-c4ccc(S(=O)(=O)N(CCCc5ccc(F)cc5)C5CCNCC5)cc4)[nH]c3nc2=O)cc1
InChIInChI=1S/C33H35FN6O3S/c34-27-9-3-23(4-10-27)2-1-19-40(29-15-17-36-18-16-29)44(42,43)30-13-7-25(8-14-30)31-20-26-22-39(33(41)38-32(26)37-31)28-11-5-24(21-35)6-12-28/h3-14,20,22,29,36H,1-2,15-19,21,35H2,(H,37,38,41)
InChIKeyOJAYLAHBWVRRNC-UHFFFAOYSA-N
XLogP4.35
TPSA126.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.75
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(aminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[3-(4-fluorophenyl)propyl]-N-piperidin-4-ylbenzenesulfonamide?
The IUPAC name of 4-[3-[4-(aminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[3-(4-fluorophenyl)propyl]-N-piperidin-4-ylbenzenesulfonamide (CID 66581552) is 4-[3-[4-(aminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[3-(4-fluorophenyl)propyl]-N-piperidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 4-[3-[4-(aminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[3-(4-fluorophenyl)propyl]-N-piperidin-4-ylbenzenesulfonamide?
The canonical SMILES for 4-[3-[4-(aminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[3-(4-fluorophenyl)propyl]-N-piperidin-4-ylbenzenesulfonamide is NCc1ccc(-n2cc3cc(-c4ccc(S(=O)(=O)N(CCCc5ccc(F)cc5)C5CCNCC5)cc4)[nH]c3nc2=O)cc1.
What is the InChIKey of 4-[3-[4-(aminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[3-(4-fluorophenyl)propyl]-N-piperidin-4-ylbenzenesulfonamide?
The InChIKey is OJAYLAHBWVRRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN6O3S/c34-27-9-3-23(4-10-27)2-1-19-40(29-15-17-36-18-16-29)44(42,43)30-13-7-25(8-14-30)31-20-26-22-39(33(41)38-32(26)37-31)28-11-5-24(21-35)6-12-28/h3-14,20,22,29,36H,1-2,15-19,21,35H2,(H,37,38,41).
What are the key properties of 4-[3-[4-(aminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[3-(4-fluorophenyl)propyl]-N-piperidin-4-ylbenzenesulfonamide?
4-[3-[4-(aminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[3-(4-fluorophenyl)propyl]-N-piperidin-4-ylbenzenesulfonamide has a molecular weight of 614.75 g/mol, XLogP of 4.35, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(aminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[3-(4-fluorophenyl)propyl]-N-piperidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 66581552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).