7H-Pyrrolo[2,3-d]pyrimidin-4-amine,N-cyclohexyl-2-(methylthio)- 54532-52-4

Details:

【Name】
7H-Pyrrolo[2,3-d]pyrimidin-4-amine,N-cyclohexyl-2-(methylthio)-
【Iupac name】
N-cyclohexyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
【CAS Registry number】
54532-52-4
【Synonyms】
1H-Pyrrolo[2,3-d]pyrimidin-4-amine,N-cyclohexyl-2-(methylthio)- (9CI)
4-Cyclohexylamino-2-methylthiopyrrolo[2,3-d]pyrimidine
NSC 219965
【Molecular Formula】
C13H18 N4 S (Products with the same molecular formula)
【Molecular Weight】
262.3738
【Inchi】
InChI=1/C13H18N4S/c1-18-13-16-11-10(7-8-14-11)12(17-13)15-9-5-3-2-4-6-9/h7-9H,2-6H2,1H3,(H2,14,15,16,17)
【Canonical SMILES】
CSC1=NC2=C(C=CN2)C(=N1)NC3CCCCC3
Chemical and Physical Properties
【Density】
1.26g/cm3
【Boiling Point】
523.5°C at 760 mmHg
【Refractive Index】
1.652
【Flash Point】
270.4°C
【Computed Properties】
Molecular Weight:262.37382 [g/mol]
Molecular Formula:C13H18N4S
XLogP3-AA:3.6
H-Bond Donor:2
H-Bond Acceptor:1
Rotatable Bond Count:3
Tautomer Count:9
Exact Mass:262.125217
MonoIsotopic Mass:262.125217
Topological Polar Surface Area:78.9
Heavy Atom Count:18
Formal Charge:0
Complexity:270
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Donor Count:2
Feature 3D Cation Count:3
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:3
Effective Rotor Count:4.2
Conformer Sampling RMSD:0.6
CID Conformer Count:69