chempirical

Pi-3065

C27H31FN6OSCAS 955977-50-1506.64 g/mol

Open in Covalent MOL file
NNSNNHNFNO
Aryl halideEtherTertiary amine

Properties

Molecular formula
C27H31FN6OS
Molar mass
506.64 g/mol
Exact mass
506.2264 Da
logP
4.34Crippen estimate
Polar surface area
60.5 Ų
H-bond donors / acceptors
1 / 7
Rotatable bonds
6

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
955977-50-1
SMILES
C1CC1CN2CCN(CC2)CC3=CC4=C(S3)C(=NC(=N4)C5=C(C=CC6=C5C=CN6)F)N7CCOCC7
InChIKey
YDNOHCOYQVZOMC-UHFFFAOYSA-N
InChI
InChI=1S/C27H31FN6OS/c28-21-3-4-22-20(5-6-29-22)24(21)26-30-23-15-19(17-33-9-7-32(8-10-33)16-18-1-2-18)36-25(23)27(31-26)34-11-13-35-14-12-34/h3-6,15,18,29H,1-2,7-14,16-17H2

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Work with Pi-3065

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

Pictilisib957054-30-744 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook