N-[1-[7-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-3-ium-3-yl]propan-2-yl]-4-[2-[5-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide

C53H59F2N14O4S2+ — CID 166090701

About N-[1-[7-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-3-ium-3-yl]propan-2-yl]-4-[2-[5-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide

N-[1-[7-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-3-ium-3-yl]propan-2-yl]-4-[2-[5-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide (PubChem CID 166090701) has the molecular formula C53H59F2N14O4S2+ and a molecular weight of 1058.28 g/mol. Its IUPAC name is N-[1-[7-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-3-ium-3-yl]propan-2-yl]-4-[2-[5-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[1-[7-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-3-ium-3-yl]propan-2-yl]-4-[2-[5-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
• PubChem CID: 166090701
• Molecular Formula: C53H59F2N14O4S2+
• Molecular Weight: 1058.28 g/mol
• Exact Mass: 1057.42
• IUPAC Name: N-[1-[7-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-3-ium-3-yl]propan-2-yl]-4-[2-[5-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
• SMILES: Cc1cc(N2CCN(C)CC2)c(F)cc1Nc1ncc2ccn(-c3ccc(S(=O)(=O)NC(C)C[n+]4cc5ccn(-c6ccc(N7CCCS7(=O)=O)cc6)c5nc4Nc4ccc(N5CCN(C)CC5)c(F)c4)cc3)c2n1
• InChI: InChI=1S/C53H58F2N14O4S2/c1-36-30-49(65-27-23-63(4)24-28-65)46(55)32-47(36)58-52-56-33-38-16-19-67(50(38)59-52)42-11-13-44(14-12-42)75(72,73)61-37(2)34-66-35-39-17-20-68(41-7-9-43(10-8-41)69-18-5-29-74(69,70)71)51(39)60-53(66)57-40-6-15-48(45(54)31-40)64-25-21-62(3)22-26-64/h6-17,19-20,30-33,35,37,61H,5,18,21-29,34H2,1-4H3,(H,56,58,59)/p+1
• InChIKey: XJDKKVZODIMAER-UHFFFAOYSA-O
• XLogP: 6.53
• TPSA: 172.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1058.28
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[7-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-3-ium-3-yl]propan-2-yl]-4-[2-[5-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?

The IUPAC name of N-[1-[7-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-3-ium-3-yl]propan-2-yl]-4-[2-[5-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide (CID 166090701) is N-[1-[7-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-3-ium-3-yl]propan-2-yl]-4-[2-[5-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide.

What is the SMILES notation for N-[1-[7-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-3-ium-3-yl]propan-2-yl]-4-[2-[5-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?

The canonical SMILES for N-[1-[7-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-3-ium-3-yl]propan-2-yl]-4-[2-[5-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide is Cc1cc(N2CCN(C)CC2)c(F)cc1Nc1ncc2ccn(-c3ccc(S(=O)(=O)NC(C)C[n+]4cc5ccn(-c6ccc(N7CCCS7(=O)=O)cc6)c5nc4Nc4ccc(N5CCN(C)CC5)c(F)c4)cc3)c2n1.

What is the InChIKey of N-[1-[7-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-3-ium-3-yl]propan-2-yl]-4-[2-[5-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?

The InChIKey is XJDKKVZODIMAER-UHFFFAOYSA-O. The full InChI is InChI=1S/C53H58F2N14O4S2/c1-36-30-49(65-27-23-63(4)24-28-65)46(55)32-47(36)58-52-56-33-38-16-19-67(50(38)59-52)42-11-13-44(14-12-42)75(72,73)61-37(2)34-66-35-39-17-20-68(41-7-9-43(10-8-41)69-18-5-29-74(69,70)71)51(39)60-53(66)57-40-6-15-48(45(54)31-40)64-25-21-62(3)22-26-64/h6-17,19-20,30-33,35,37,61H,5,18,21-29,34H2,1-4H3,(H,56,58,59)/p+1.

What are the key properties of N-[1-[7-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-3-ium-3-yl]propan-2-yl]-4-[2-[5-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?

N-[1-[7-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-3-ium-3-yl]propan-2-yl]-4-[2-[5-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide has a molecular weight of 1058.28 g/mol, XLogP of 6.53, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[7-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-3-ium-3-yl]propan-2-yl]-4-[2-[5-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide is sourced from PubChem (CID 166090701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).