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

C29H31ClFN9O3S — CID 10284758

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

N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-chloro-2,1,3-benzoxadiazole-7-sulfonamide (PubChem CID 10284758) has the molecular formula C29H31ClFN9O3S and a molecular weight of 640.15 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]-4-chloro-2,1,3-benzoxadiazole-7-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]-4-chloro-2,1,3-benzoxadiazole-7-sulfonamide
• PubChem CID: 10284758
• Molecular Formula: C29H31ClFN9O3S
• Molecular Weight: 640.15 g/mol
• Exact Mass: 639.19
• IUPAC Name: N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-chloro-2,1,3-benzoxadiazole-7-sulfonamide
• SMILES: CN1CCN(C2CCC(n3cc(-c4ccc(NS(=O)(=O)c5ccc(Cl)c6nonc56)c(F)c4)c4c(N)ncnc43)CC2)CC1
• InChI: InChI=1S/C29H31ClFN9O3S/c1-38-10-12-39(13-11-38)18-3-5-19(6-4-18)40-15-20(25-28(32)33-16-34-29(25)40)17-2-8-23(22(31)14-17)37-44(41,42)24-9-7-21(30)26-27(24)36-43-35-26/h2,7-9,14-16,18-19,37H,3-6,10-13H2,1H3,(H2,32,33,34)
• InChIKey: IWQYBYJIVSUQAK-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 148.30 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	640.15
LogP ≤ 5	4.54
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]-4-chloro-2,1,3-benzoxadiazole-7-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]-4-chloro-2,1,3-benzoxadiazole-7-sulfonamide (CID 10284758) is N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-chloro-2,1,3-benzoxadiazole-7-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]-4-chloro-2,1,3-benzoxadiazole-7-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]-4-chloro-2,1,3-benzoxadiazole-7-sulfonamide is CN1CCN(C2CCC(n3cc(-c4ccc(NS(=O)(=O)c5ccc(Cl)c6nonc56)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]-4-chloro-2,1,3-benzoxadiazole-7-sulfonamide?

The InChIKey is IWQYBYJIVSUQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClFN9O3S/c1-38-10-12-39(13-11-38)18-3-5-19(6-4-18)40-15-20(25-28(32)33-16-34-29(25)40)17-2-8-23(22(31)14-17)37-44(41,42)24-9-7-21(30)26-27(24)36-43-35-26/h2,7-9,14-16,18-19,37H,3-6,10-13H2,1H3,(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]-4-chloro-2,1,3-benzoxadiazole-7-sulfonamide?

N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-chloro-2,1,3-benzoxadiazole-7-sulfonamide has a molecular weight of 640.15 g/mol, XLogP of 4.54, 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]-4-chloro-2,1,3-benzoxadiazole-7-sulfonamide is sourced from PubChem (CID 10284758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).