N'-[3-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-N-hydrazinylideneethanimidamide

C24H23F2N9O3S — CID 126731820

IUPACN'-[3-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-N-hydrazinylideneethanimidamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(Nc4cccc(/N=C(C)/N=N/N)c4)c23)c1F
InChIInChI=1S/C24H23F2N9O3S/c1-3-9-39(37,38)34-18-8-7-17(25)20(21(18)26)22(36)16-11-28-23-19(16)24(30-12-29-23)32-15-6-4-5-14(10-15)31-13(2)33-35-27/h4-8,10-12,34H,3,9H2,1-2H3,(H2,27,31,33)(H2,28,29,30,32)
InChIKeyNJJDRGROXADQNJ-UHFFFAOYSA-N
MW555.57 g/mol
LogP4.74
Rot. Bonds9

About N'-[3-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-N-hydrazinylideneethanimidamide

N'-[3-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-N-hydrazinylideneethanimidamide (PubChem CID 126731820) has the molecular formula C24H23F2N9O3S and a molecular weight of 555.57 g/mol. Its IUPAC name is N'-[3-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-N-hydrazinylideneethanimidamide.

Molecular Properties

Compound NameN'-[3-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-N-hydrazinylideneethanimidamide
PubChem CID126731820
Molecular FormulaC24H23F2N9O3S
Molecular Weight555.57 g/mol
Exact Mass555.16
IUPAC NameN'-[3-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-N-hydrazinylideneethanimidamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(Nc4cccc(/N=C(C)/N=N/N)c4)c23)c1F
InChIInChI=1S/C24H23F2N9O3S/c1-3-9-39(37,38)34-18-8-7-17(25)20(21(18)26)22(36)16-11-28-23-19(16)24(30-12-29-23)32-15-6-4-5-14(10-15)31-13(2)33-35-27/h4-8,10-12,34H,3,9H2,1-2H3,(H2,27,31,33)(H2,28,29,30,32)
InChIKeyNJJDRGROXADQNJ-UHFFFAOYSA-N
XLogP4.74
TPSA179.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.57
LogP ≤ 54.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N'-[3-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-N-hydrazinylideneethanimidamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[3-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-N-hydrazinylideneethanimidamide?
The IUPAC name of N'-[3-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-N-hydrazinylideneethanimidamide (CID 126731820) is N'-[3-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-N-hydrazinylideneethanimidamide.
What is the SMILES notation for N'-[3-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-N-hydrazinylideneethanimidamide?
The canonical SMILES for N'-[3-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-N-hydrazinylideneethanimidamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(Nc4cccc(/N=C(C)/N=N/N)c4)c23)c1F.
What is the InChIKey of N'-[3-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-N-hydrazinylideneethanimidamide?
The InChIKey is NJJDRGROXADQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N9O3S/c1-3-9-39(37,38)34-18-8-7-17(25)20(21(18)26)22(36)16-11-28-23-19(16)24(30-12-29-23)32-15-6-4-5-14(10-15)31-13(2)33-35-27/h4-8,10-12,34H,3,9H2,1-2H3,(H2,27,31,33)(H2,28,29,30,32).
What are the key properties of N'-[3-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-N-hydrazinylideneethanimidamide?
N'-[3-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-N-hydrazinylideneethanimidamide has a molecular weight of 555.57 g/mol, XLogP of 4.74, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-N-hydrazinylideneethanimidamide is sourced from PubChem (CID 126731820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).