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

C29H32FN9O2S2 — CID 10170229

About N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-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]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 10170229) has the molecular formula C29H32FN9O2S2 and a molecular weight of 621.77 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]-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]-2,1,3-benzothiadiazole-4-sulfonamide
• PubChem CID: 10170229
• Molecular Formula: C29H32FN9O2S2
• Molecular Weight: 621.77 g/mol
• Exact Mass: 621.21
• IUPAC Name: N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2,1,3-benzothiadiazole-4-sulfonamide
• SMILES: CN1CCN(C2CCC(n3cc(-c4ccc(NS(=O)(=O)c5cccc6nsnc56)c(F)c4)c4c(N)ncnc43)CC2)CC1
• InChI: InChI=1S/C29H32FN9O2S2/c1-37-11-13-38(14-12-37)19-6-8-20(9-7-19)39-16-21(26-28(31)32-17-33-29(26)39)18-5-10-23(22(30)15-18)36-43(40,41)25-4-2-3-24-27(25)35-42-34-24/h2-5,10,15-17,19-20,36H,6-9,11-14H2,1H3,(H2,31,32,33)
• InChIKey: YDBQSNCTTMAUOP-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 135.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.77
LogP ≤ 5	4.36
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]-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]-2,1,3-benzothiadiazole-4-sulfonamide (CID 10170229) is N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-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]-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]-2,1,3-benzothiadiazole-4-sulfonamide is CN1CCN(C2CCC(n3cc(-c4ccc(NS(=O)(=O)c5cccc6nsnc56)c(F)c4)c4c(N)ncnc43)CC2)CC1.

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]-2,1,3-benzothiadiazole-4-sulfonamide?

The InChIKey is YDBQSNCTTMAUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN9O2S2/c1-37-11-13-38(14-12-37)19-6-8-20(9-7-19)39-16-21(26-28(31)32-17-33-29(26)39)18-5-10-23(22(30)15-18)36-43(40,41)25-4-2-3-24-27(25)35-42-34-24/h2-5,10,15-17,19-20,36H,6-9,11-14H2,1H3,(H2,31,32,33).

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]-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]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 621.77 g/mol, XLogP of 4.36, 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]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 10170229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).