1,6-dimethyl-N-(2-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine 5401-53-6

Details:

【Name】
1,6-dimethyl-N-(2-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
【Iupac name】
1,6-dimethyl-N-(2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
【CAS Registry number】
5401-53-6
【Synonyms】
MLS002637579
1,6-dimethyl-n-(2-methylphenyl)-1h-pyrazolo[3,4-d]pyrimidin-4-amine
5401-53-6
NSC1642
AC1Q4VEU
AC1L57NF
HMS3091L17
KST-1B6233
NSC-1642
AR-1B8305
SMR001547110
1,6-dimethyl-N-(2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
1,6-DIMETHYL-4-[(2-METHYLPHENYL)AMINO]-1H-PYRAZOLO[3,4-D]PYRIMIDINE
【Molecular Formula】
C14H15N5 (Products with the same molecular formula)
【Molecular Weight】
253.3024
【Inchi】
InChI=1/C14H15N5/c1-9-6-4-5-7-12(9)18-13-11-8-15-19(3)14(11)17-10(2)16-13/h4-8H,1-3H3,(H,16,17,18)
【Canonical SMILES】
CC1=CC=CC=C1NC2=NC(=NC3=C2C=NN3C)C
【MOL File】
5401-53-6.mol
Chemical and Physical Properties
【Density】
1.26g/cm3
【Boiling Point】
368.4°C at 760 mmHg
【Refractive Index】
1.675
【Flash Point】
176.6°C
【Computed Properties】
Molecular Weight:253.3024 [g/mol]
Molecular Formula:C14H15N5
XLogP3-AA:2.8
H-Bond Donor:1
H-Bond Acceptor:1
Rotatable Bond Count:2
Tautomer Count:12
Exact Mass:253.132746
MonoIsotopic Mass:253.132746
Topological Polar Surface Area:55.6
Heavy Atom Count:19
Formal Charge:0
Complexity:310
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 Acceptor Count:1
Feature 3D Donor Count:1
Feature 3D Cation Count:3
Feature 3D Ring Count:3
Effective Rotor Count:2
Conformer Sampling RMSD:0.6
CID Conformer Count:13