N-[3-[2-[3-fluoro-4-(piperazine-1-carbonyl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide

C₂₇H₃₀FN₇O₃S — CID 153465911

About N-[3-[2-[3-fluoro-4-(piperazine-1-carbonyl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide

N-[3-[2-[3-fluoro-4-(piperazine-1-carbonyl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide (PubChem CID 153465911) has the molecular formula C₂₇H₃₀FN₇O₃S and a molecular weight of 551.65 g/mol. Its IUPAC name is N-[3-[2-[3-fluoro-4-(piperazine-1-carbonyl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[2-[3-fluoro-4-(piperazine-1-carbonyl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide
• PubChem CID: 153465911
• Molecular Formula: C₂₇H₃₀FN₇O₃S
• Molecular Weight: 551.65 g/mol
• Exact Mass: 551.21
• IUPAC Name: N-[3-[2-[3-fluoro-4-(piperazine-1-carbonyl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide
• SMILES: CC(C)(C)S(=O)(=O)Nc1cccc(-n2ccc3cnc(Nc4ccc(C(=O)N5CCNCC5)c(F)c4)nc32)c1
• InChI: InChI=1S/C27H30FN7O3S/c1-27(2,3)39(37,38)33-20-5-4-6-21(15-20)35-12-9-18-17-30-26(32-24(18)35)31-19-7-8-22(23(28)16-19)25(36)34-13-10-29-11-14-34/h4-9,12,15-17,29,33H,10-11,13-14H2,1-3H3,(H,30,31,32)
• InChIKey: HFXQHVKVUNQRBN-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 121.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.65
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[3-fluoro-4-(piperazine-1-carbonyl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide?

The IUPAC name of N-[3-[2-[3-fluoro-4-(piperazine-1-carbonyl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide (CID 153465911) is N-[3-[2-[3-fluoro-4-(piperazine-1-carbonyl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide.

What is the SMILES notation for N-[3-[2-[3-fluoro-4-(piperazine-1-carbonyl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide?

The canonical SMILES for N-[3-[2-[3-fluoro-4-(piperazine-1-carbonyl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide is CC(C)(C)S(=O)(=O)Nc1cccc(-n2ccc3cnc(Nc4ccc(C(=O)N5CCNCC5)c(F)c4)nc32)c1.

What is the InChIKey of N-[3-[2-[3-fluoro-4-(piperazine-1-carbonyl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide?

The InChIKey is HFXQHVKVUNQRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7O3S/c1-27(2,3)39(37,38)33-20-5-4-6-21(15-20)35-12-9-18-17-30-26(32-24(18)35)31-19-7-8-22(23(28)16-19)25(36)34-13-10-29-11-14-34/h4-9,12,15-17,29,33H,10-11,13-14H2,1-3H3,(H,30,31,32).

What are the key properties of N-[3-[2-[3-fluoro-4-(piperazine-1-carbonyl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide?

N-[3-[2-[3-fluoro-4-(piperazine-1-carbonyl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide has a molecular weight of 551.65 g/mol, XLogP of 3.89, 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-fluoro-4-(piperazine-1-carbonyl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 153465911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153465911 — identifiers, structure, computed properties (public domain)

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