N-[3-[2-(3,5-difluoro-4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide

C26H29F2N7O2S — CID 153465900

About N-[3-[2-(3,5-difluoro-4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide

N-[3-[2-(3,5-difluoro-4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide (PubChem CID 153465900) has the molecular formula C26H29F2N7O2S and a molecular weight of 541.63 g/mol. Its IUPAC name is N-[3-[2-(3,5-difluoro-4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[2-(3,5-difluoro-4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide
• PubChem CID: 153465900
• Molecular Formula: C26H29F2N7O2S
• Molecular Weight: 541.63 g/mol
• Exact Mass: 541.21
• IUPAC Name: N-[3-[2-(3,5-difluoro-4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide
• SMILES: CC(C)(C)S(=O)(=O)Nc1cccc(-n2ccc3cnc(Nc4cc(F)c(N5CCNCC5)c(F)c4)nc32)c1
• InChI: InChI=1S/C26H29F2N7O2S/c1-26(2,3)38(36,37)33-18-5-4-6-20(13-18)35-10-7-17-16-30-25(32-24(17)35)31-19-14-21(27)23(22(28)15-19)34-11-8-29-9-12-34/h4-7,10,13-16,29,33H,8-9,11-12H2,1-3H3,(H,30,31,32)
• InChIKey: JPGMMUVXVRNJDM-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 104.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.63
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[3-[2-(3,5-difluoro-4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide?

The IUPAC name of N-[3-[2-(3,5-difluoro-4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide (CID 153465900) is N-[3-[2-(3,5-difluoro-4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide.

What is the SMILES notation for N-[3-[2-(3,5-difluoro-4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide?

The canonical SMILES for N-[3-[2-(3,5-difluoro-4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide is CC(C)(C)S(=O)(=O)Nc1cccc(-n2ccc3cnc(Nc4cc(F)c(N5CCNCC5)c(F)c4)nc32)c1.

What is the InChIKey of N-[3-[2-(3,5-difluoro-4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide?

The InChIKey is JPGMMUVXVRNJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N7O2S/c1-26(2,3)38(36,37)33-18-5-4-6-20(13-18)35-10-7-17-16-30-25(32-24(17)35)31-19-14-21(27)23(22(28)15-19)34-11-8-29-9-12-34/h4-7,10,13-16,29,33H,8-9,11-12H2,1-3H3,(H,30,31,32).

What are the key properties of N-[3-[2-(3,5-difluoro-4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide?

N-[3-[2-(3,5-difluoro-4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide has a molecular weight of 541.63 g/mol, XLogP of 4.39, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(3,5-difluoro-4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 153465900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).