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

C29H33FN8O4S — CID 11981347

IUPACN-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2-nitrobenzenesulfonamide
SMILESCN1CCN(C2CCC(n3cc(-c4ccc(NS(=O)(=O)c5ccccc5[N+](=O)[O-])c(F)c4)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C29H33FN8O4S/c1-35-12-14-36(15-13-35)20-7-9-21(10-8-20)37-17-22(27-28(31)32-18-33-29(27)37)19-6-11-24(23(30)16-19)34-43(41,42)26-5-3-2-4-25(26)38(39)40/h2-6,11,16-18,20-21,34H,7-10,12-15H2,1H3,(H2,31,32,33)
InChIKeyMBRRNTQDCPWMDB-UHFFFAOYSA-N
MW608.70 g/mol
LogP4.26
Rot. Bonds7

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

N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2-nitrobenzenesulfonamide (PubChem CID 11981347) has the molecular formula C29H33FN8O4S and a molecular weight of 608.70 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-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2-nitrobenzenesulfonamide
PubChem CID11981347
Molecular FormulaC29H33FN8O4S
Molecular Weight608.70 g/mol
Exact Mass608.23
IUPAC NameN-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2-nitrobenzenesulfonamide
SMILESCN1CCN(C2CCC(n3cc(-c4ccc(NS(=O)(=O)c5ccccc5[N+](=O)[O-])c(F)c4)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C29H33FN8O4S/c1-35-12-14-36(15-13-35)20-7-9-21(10-8-20)37-17-22(27-28(31)32-18-33-29(27)37)19-6-11-24(23(30)16-19)34-43(41,42)26-5-3-2-4-25(26)38(39)40/h2-6,11,16-18,20-21,34H,7-10,12-15H2,1H3,(H2,31,32,33)
InChIKeyMBRRNTQDCPWMDB-UHFFFAOYSA-N
XLogP4.26
TPSA152.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.70
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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-nitrobenzenesulfonamide?
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-nitrobenzenesulfonamide (CID 11981347) is N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2-nitrobenzenesulfonamide.
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-nitrobenzenesulfonamide?
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-nitrobenzenesulfonamide is CN1CCN(C2CCC(n3cc(-c4ccc(NS(=O)(=O)c5ccccc5[N+](=O)[O-])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-nitrobenzenesulfonamide?
The InChIKey is MBRRNTQDCPWMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN8O4S/c1-35-12-14-36(15-13-35)20-7-9-21(10-8-20)37-17-22(27-28(31)32-18-33-29(27)37)19-6-11-24(23(30)16-19)34-43(41,42)26-5-3-2-4-25(26)38(39)40/h2-6,11,16-18,20-21,34H,7-10,12-15H2,1H3,(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-nitrobenzenesulfonamide?
N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2-nitrobenzenesulfonamide has a molecular weight of 608.70 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 10 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-nitrobenzenesulfonamide is sourced from PubChem (CID 11981347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).