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

C27H30ClFN6O3S — CID 66581851

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

2-chloro-4-[3-[4-[(3-fluoropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide (PubChem CID 66581851) has the molecular formula C27H30ClFN6O3S and a molecular weight of 573.09 g/mol. Its IUPAC name is 2-chloro-4-[3-[4-[(3-fluoropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide.

Molecular Properties

• Compound Name: 2-chloro-4-[3-[4-[(3-fluoropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide
• PubChem CID: 66581851
• Molecular Formula: C27H30ClFN6O3S
• Molecular Weight: 573.09 g/mol
• Exact Mass: 572.18
• IUPAC Name: 2-chloro-4-[3-[4-[(3-fluoropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide
• SMILES: O=c1nc2[nH]c(-c3ccc(S(=O)(=O)NC4CCNCC4)c(Cl)c3)cc2cn1-c1ccc(CNCCCF)cc1
• InChI: InChI=1S/C27H30ClFN6O3S/c28-23-14-19(4-7-25(23)39(37,38)34-21-8-12-30-13-9-21)24-15-20-17-35(27(36)33-26(20)32-24)22-5-2-18(3-6-22)16-31-11-1-10-29/h2-7,14-15,17,21,30-31,34H,1,8-13,16H2,(H,32,33,36)
• InChIKey: RCTIIZKHARMPQB-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 120.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.09
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-[4-[(3-fluoropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide?

The IUPAC name of 2-chloro-4-[3-[4-[(3-fluoropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide (CID 66581851) is 2-chloro-4-[3-[4-[(3-fluoropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide.

What is the SMILES notation for 2-chloro-4-[3-[4-[(3-fluoropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide?

The canonical SMILES for 2-chloro-4-[3-[4-[(3-fluoropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide is O=c1nc2[nH]c(-c3ccc(S(=O)(=O)NC4CCNCC4)c(Cl)c3)cc2cn1-c1ccc(CNCCCF)cc1.

What is the InChIKey of 2-chloro-4-[3-[4-[(3-fluoropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide?

The InChIKey is RCTIIZKHARMPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN6O3S/c28-23-14-19(4-7-25(23)39(37,38)34-21-8-12-30-13-9-21)24-15-20-17-35(27(36)33-26(20)32-24)22-5-2-18(3-6-22)16-31-11-1-10-29/h2-7,14-15,17,21,30-31,34H,1,8-13,16H2,(H,32,33,36).

What are the key properties of 2-chloro-4-[3-[4-[(3-fluoropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide?

2-chloro-4-[3-[4-[(3-fluoropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide has a molecular weight of 573.09 g/mol, XLogP of 3.51, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[3-[4-[(3-fluoropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 66581851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).