N-[3-[5-[2-(2-cyanoethylamino)pyrimidin-4-yl]-2-cyclopropyl-1H-imidazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide

C22H24FN7O2S — CID 58164475

IUPACN-[3-[5-[2-(2-cyanoethylamino)pyrimidin-4-yl]-2-cyclopropyl-1H-imidazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(-c2nc(C3CC3)[nH]c2-c2ccnc(NCCC#N)n2)c1F
InChIInChI=1S/C22H24FN7O2S/c1-2-13-33(31,32)30-16-6-3-5-15(18(16)23)19-20(29-21(28-19)14-7-8-14)17-9-12-26-22(27-17)25-11-4-10-24/h3,5-6,9,12,14,30H,2,4,7-8,11,13H2,1H3,(H,28,29)(H,25,26,27)
InChIKeyDIPMNTOKWOPMSO-UHFFFAOYSA-N
MW469.55 g/mol
LogP4.03
Rot. Bonds10

About N-[3-[5-[2-(2-cyanoethylamino)pyrimidin-4-yl]-2-cyclopropyl-1H-imidazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide

N-[3-[5-[2-(2-cyanoethylamino)pyrimidin-4-yl]-2-cyclopropyl-1H-imidazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (PubChem CID 58164475) has the molecular formula C22H24FN7O2S and a molecular weight of 469.55 g/mol. Its IUPAC name is N-[3-[5-[2-(2-cyanoethylamino)pyrimidin-4-yl]-2-cyclopropyl-1H-imidazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[5-[2-(2-cyanoethylamino)pyrimidin-4-yl]-2-cyclopropyl-1H-imidazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
PubChem CID58164475
Molecular FormulaC22H24FN7O2S
Molecular Weight469.55 g/mol
Exact Mass469.17
IUPAC NameN-[3-[5-[2-(2-cyanoethylamino)pyrimidin-4-yl]-2-cyclopropyl-1H-imidazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(-c2nc(C3CC3)[nH]c2-c2ccnc(NCCC#N)n2)c1F
InChIInChI=1S/C22H24FN7O2S/c1-2-13-33(31,32)30-16-6-3-5-15(18(16)23)19-20(29-21(28-19)14-7-8-14)17-9-12-26-22(27-17)25-11-4-10-24/h3,5-6,9,12,14,30H,2,4,7-8,11,13H2,1H3,(H,28,29)(H,25,26,27)
InChIKeyDIPMNTOKWOPMSO-UHFFFAOYSA-N
XLogP4.03
TPSA136.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-(2-cyanoethylamino)pyrimidin-4-yl]-2-cyclopropyl-1H-imidazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[5-[2-(2-cyanoethylamino)pyrimidin-4-yl]-2-cyclopropyl-1H-imidazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (CID 58164475) is N-[3-[5-[2-(2-cyanoethylamino)pyrimidin-4-yl]-2-cyclopropyl-1H-imidazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[5-[2-(2-cyanoethylamino)pyrimidin-4-yl]-2-cyclopropyl-1H-imidazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[5-[2-(2-cyanoethylamino)pyrimidin-4-yl]-2-cyclopropyl-1H-imidazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cccc(-c2nc(C3CC3)[nH]c2-c2ccnc(NCCC#N)n2)c1F.
What is the InChIKey of N-[3-[5-[2-(2-cyanoethylamino)pyrimidin-4-yl]-2-cyclopropyl-1H-imidazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
The InChIKey is DIPMNTOKWOPMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN7O2S/c1-2-13-33(31,32)30-16-6-3-5-15(18(16)23)19-20(29-21(28-19)14-7-8-14)17-9-12-26-22(27-17)25-11-4-10-24/h3,5-6,9,12,14,30H,2,4,7-8,11,13H2,1H3,(H,28,29)(H,25,26,27).
What are the key properties of N-[3-[5-[2-(2-cyanoethylamino)pyrimidin-4-yl]-2-cyclopropyl-1H-imidazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
N-[3-[5-[2-(2-cyanoethylamino)pyrimidin-4-yl]-2-cyclopropyl-1H-imidazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide has a molecular weight of 469.55 g/mol, XLogP of 4.03, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[2-(2-cyanoethylamino)pyrimidin-4-yl]-2-cyclopropyl-1H-imidazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 58164475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).