chempirical

N-[3-[[5-Iodo-4-[[3-[(2-thienylcarbonyl)amino]propyl]amino]-2-pyrimidinyl]amino]phenyl]-1-pyrrolidinecarboxamide

C23H26IN7O2SCAS 702675-74-9591.47 g/mol

Open in Covalent MOL file
OHNNHNHNNHONNIS
AmideAryl halideSecondary amine

Properties

Molecular formula
C23H26IN7O2S
Molar mass
591.47 g/mol
Exact mass
591.0913 Da
logP
4.18Crippen estimate
Polar surface area
118.0 Ų
H-bond donors / acceptors
4 / 6
Rotatable bonds
8

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
702675-74-9
SMILES
O=C(NCCCN=c1[nH]c(Nc2cccc(N=C(O)N3CCCC3)c2)ncc1I)c1cccs1
InChIKey
VAVXGGRQQJZYBL-UHFFFAOYSA-N
InChI
InChI=1S/C23H26IN7O2S/c24-18-15-27-22(30-20(18)25-9-5-10-26-21(32)19-8-4-13-34-19)28-16-6-3-7-17(14-16)29-23(33)31-11-1-2-12-31/h3-4,6-8,13-15H,1-2,5,9-12H2,(H,26,32)(H,29,33)(H2,25,27,28,30)

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Names and synonyms

3 names
  • 1-Pyrrolidinecarboxamide, N-[3-[[5-iodo-4-[[3-[(2-thienylcarbonyl)amino]propyl]amino]-2-pyrimidinyl]amino]phenyl]-
  • BX 795
  • N-(3-((5-Iodo-4-((3-((2-thienylcarbonyl)amino)propyl)amino)-2-pyrimidinyl)amino)phenyl)-1-pyrrolidinecarboxamide

Work with N-[3-[[5-Iodo-4-[[3-[(2-thienylcarbonyl)amino]propyl]amino]-2-pyrimidinyl]amino]phenyl]-1-pyrrolidinecarboxamide

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Bx-912702674-56-450 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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