N-[6-[6-cyclopropyl-5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydropyridin-2-yl]ethanesulfonamide

C27H33FN8O2S — CID 166957798

About N-[6-[6-cyclopropyl-5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydropyridin-2-yl]ethanesulfonamide

N-[6-[6-cyclopropyl-5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydropyridin-2-yl]ethanesulfonamide (PubChem CID 166957798) has the molecular formula C27H33FN8O2S and a molecular weight of 552.68 g/mol. Its IUPAC name is N-[6-[6-cyclopropyl-5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydropyridin-2-yl]ethanesulfonamide.

Molecular Properties

• Compound Name: N-[6-[6-cyclopropyl-5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydropyridin-2-yl]ethanesulfonamide
• PubChem CID: 166957798
• Molecular Formula: C27H33FN8O2S
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.24
• IUPAC Name: N-[6-[6-cyclopropyl-5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydropyridin-2-yl]ethanesulfonamide
• SMILES: CCS(=O)(=O)NC1CC=CC(n2c(C3CC3)c(F)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)=N1
• InChI: InChI=1S/C27H33FN8O2S/c1-3-39(37,38)33-22-5-4-6-23(31-22)36-25(18-7-8-18)24(28)21-17-29-27(32-26(21)36)30-19-9-11-20(12-10-19)35-15-13-34(2)14-16-35/h4,6,9-12,17-18,22,33H,3,5,7-8,13-16H2,1-2H3,(H,29,30,32)
• InChIKey: ZRNWKMBCDSNIQP-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 107.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[6-cyclopropyl-5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydropyridin-2-yl]ethanesulfonamide?

The IUPAC name of N-[6-[6-cyclopropyl-5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydropyridin-2-yl]ethanesulfonamide (CID 166957798) is N-[6-[6-cyclopropyl-5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydropyridin-2-yl]ethanesulfonamide.

What is the SMILES notation for N-[6-[6-cyclopropyl-5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydropyridin-2-yl]ethanesulfonamide?

The canonical SMILES for N-[6-[6-cyclopropyl-5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydropyridin-2-yl]ethanesulfonamide is CCS(=O)(=O)NC1CC=CC(n2c(C3CC3)c(F)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)=N1.

What is the InChIKey of N-[6-[6-cyclopropyl-5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydropyridin-2-yl]ethanesulfonamide?

The InChIKey is ZRNWKMBCDSNIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN8O2S/c1-3-39(37,38)33-22-5-4-6-23(31-22)36-25(18-7-8-18)24(28)21-17-29-27(32-26(21)36)30-19-9-11-20(12-10-19)35-15-13-34(2)14-16-35/h4,6,9-12,17-18,22,33H,3,5,7-8,13-16H2,1-2H3,(H,29,30,32).

What are the key properties of N-[6-[6-cyclopropyl-5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydropyridin-2-yl]ethanesulfonamide?

N-[6-[6-cyclopropyl-5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydropyridin-2-yl]ethanesulfonamide has a molecular weight of 552.68 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[6-cyclopropyl-5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydropyridin-2-yl]ethanesulfonamide is sourced from PubChem (CID 166957798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).