N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-5-methyl-2,1,3-benzothiadiazole-4-sulfonamide

C30H34FN9O2S2 — CID 10213398

About N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-5-methyl-2,1,3-benzothiadiazole-4-sulfonamide

N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-5-methyl-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 10213398) has the molecular formula C30H34FN9O2S2 and a molecular weight of 635.80 g/mol. Its IUPAC name is N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-5-methyl-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-5-methyl-2,1,3-benzothiadiazole-4-sulfonamide
• PubChem CID: 10213398
• Molecular Formula: C30H34FN9O2S2
• Molecular Weight: 635.80 g/mol
• Exact Mass: 635.23
• IUPAC Name: N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-5-methyl-2,1,3-benzothiadiazole-4-sulfonamide
• SMILES: Cc1ccc2nsnc2c1S(=O)(=O)Nc1ccc(-c2cn(C3CCC(N4CCN(C)CC4)CC3)c3ncnc(N)c23)cc1F
• InChI: InChI=1S/C30H34FN9O2S2/c1-18-3-9-25-27(36-43-35-25)28(18)44(41,42)37-24-10-4-19(15-23(24)31)22-16-40(30-26(22)29(32)33-17-34-30)21-7-5-20(6-8-21)39-13-11-38(2)12-14-39/h3-4,9-10,15-17,20-21,37H,5-8,11-14H2,1-2H3,(H2,32,33,34)
• InChIKey: AGSUHAPHMIRBGY-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 135.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.80
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diazox_sulfon_A(36)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-5-methyl-2,1,3-benzothiadiazole-4-sulfonamide?

The IUPAC name of N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-5-methyl-2,1,3-benzothiadiazole-4-sulfonamide (CID 10213398) is N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-5-methyl-2,1,3-benzothiadiazole-4-sulfonamide.

What is the SMILES notation for N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-5-methyl-2,1,3-benzothiadiazole-4-sulfonamide?

The canonical SMILES for N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-5-methyl-2,1,3-benzothiadiazole-4-sulfonamide is Cc1ccc2nsnc2c1S(=O)(=O)Nc1ccc(-c2cn(C3CCC(N4CCN(C)CC4)CC3)c3ncnc(N)c23)cc1F.

What is the InChIKey of N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-5-methyl-2,1,3-benzothiadiazole-4-sulfonamide?

The InChIKey is AGSUHAPHMIRBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN9O2S2/c1-18-3-9-25-27(36-43-35-25)28(18)44(41,42)37-24-10-4-19(15-23(24)31)22-16-40(30-26(22)29(32)33-17-34-30)21-7-5-20(6-8-21)39-13-11-38(2)12-14-39/h3-4,9-10,15-17,20-21,37H,5-8,11-14H2,1-2H3,(H2,32,33,34).

What are the key properties of N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-5-methyl-2,1,3-benzothiadiazole-4-sulfonamide?

N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-5-methyl-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 635.80 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-5-methyl-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 10213398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).