4-[3-[4-[(3-chloropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluoro-N-piperidin-4-ylbenzenesulfonamide

C27H30ClFN6O3S — CID 66581768

IUPAC4-[3-[4-[(3-chloropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluoro-N-piperidin-4-ylbenzenesulfonamide
SMILESO=c1nc2[nH]c(-c3ccc(S(=O)(=O)NC4CCNCC4)cc3F)cc2cn1-c1ccc(CNCCCCl)cc1
InChIInChI=1S/C27H30ClFN6O3S/c28-10-1-11-31-16-18-2-4-21(5-3-18)35-17-19-14-25(32-26(19)33-27(35)36)23-7-6-22(15-24(23)29)39(37,38)34-20-8-12-30-13-9-20/h2-7,14-15,17,20,30-31,34H,1,8-13,16H2,(H,32,33,36)
InChIKeyOZEWAIQYAUDVRM-UHFFFAOYSA-N
MW573.09 g/mol
LogP3.27
Rot. Bonds10

About 4-[3-[4-[(3-chloropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluoro-N-piperidin-4-ylbenzenesulfonamide

4-[3-[4-[(3-chloropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluoro-N-piperidin-4-ylbenzenesulfonamide (PubChem CID 66581768) has the molecular formula C27H30ClFN6O3S and a molecular weight of 573.09 g/mol. Its IUPAC name is 4-[3-[4-[(3-chloropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluoro-N-piperidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[3-[4-[(3-chloropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluoro-N-piperidin-4-ylbenzenesulfonamide
PubChem CID66581768
Molecular FormulaC27H30ClFN6O3S
Molecular Weight573.09 g/mol
Exact Mass572.18
IUPAC Name4-[3-[4-[(3-chloropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluoro-N-piperidin-4-ylbenzenesulfonamide
SMILESO=c1nc2[nH]c(-c3ccc(S(=O)(=O)NC4CCNCC4)cc3F)cc2cn1-c1ccc(CNCCCCl)cc1
InChIInChI=1S/C27H30ClFN6O3S/c28-10-1-11-31-16-18-2-4-21(5-3-18)35-17-19-14-25(32-26(19)33-27(35)36)23-7-6-22(15-24(23)29)39(37,38)34-20-8-12-30-13-9-20/h2-7,14-15,17,20,30-31,34H,1,8-13,16H2,(H,32,33,36)
InChIKeyOZEWAIQYAUDVRM-UHFFFAOYSA-N
XLogP3.27
TPSA120.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.09
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(3-chloropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluoro-N-piperidin-4-ylbenzenesulfonamide?
The IUPAC name of 4-[3-[4-[(3-chloropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluoro-N-piperidin-4-ylbenzenesulfonamide (CID 66581768) is 4-[3-[4-[(3-chloropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluoro-N-piperidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 4-[3-[4-[(3-chloropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluoro-N-piperidin-4-ylbenzenesulfonamide?
The canonical SMILES for 4-[3-[4-[(3-chloropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluoro-N-piperidin-4-ylbenzenesulfonamide is O=c1nc2[nH]c(-c3ccc(S(=O)(=O)NC4CCNCC4)cc3F)cc2cn1-c1ccc(CNCCCCl)cc1.
What is the InChIKey of 4-[3-[4-[(3-chloropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluoro-N-piperidin-4-ylbenzenesulfonamide?
The InChIKey is OZEWAIQYAUDVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN6O3S/c28-10-1-11-31-16-18-2-4-21(5-3-18)35-17-19-14-25(32-26(19)33-27(35)36)23-7-6-22(15-24(23)29)39(37,38)34-20-8-12-30-13-9-20/h2-7,14-15,17,20,30-31,34H,1,8-13,16H2,(H,32,33,36).
What are the key properties of 4-[3-[4-[(3-chloropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluoro-N-piperidin-4-ylbenzenesulfonamide?
4-[3-[4-[(3-chloropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluoro-N-piperidin-4-ylbenzenesulfonamide has a molecular weight of 573.09 g/mol, XLogP of 3.27, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[(3-chloropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluoro-N-piperidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 66581768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).