(1S,3R)-1-[2-[6-amino-9-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol

Update Time: 2025-04-25 16:33:36

	Common Name	(1S,3R)-1-[2-[6-amino-9-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol	English Name	(1S,3R)-1-[2-[6-amino-9-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol
	CAS NO.	N/A	Molecular Weight	512.6
	Density	N/A	Boiling Point	N/A
	Molecular Formula	C₂₅H₂₃F₃N₆OS	Melting Point	N/A
	MSDS	N/A	Flash Point	N/A
	Symbol	N/A	Signal Word	N/A

Properties

English Name	(1S,3R)-1-[2-[6-amino-9-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol

Molecular Formula	C25H23F3N6OS
Molecular Weight	512.6
Exact Mass	512.16061504
LogP	4.50
Standard SMILES	CC1CCCC(O)(C#Cc2nc(N)c3ncn(Cc4csc(-c5ccc(C(F)(F)F)cc5)n4)c3n2)C1
Canonical SMILES	CC1CCCC(C1)(C#CC2=NC(=C3C(=N2)N(C=N3)CC4=CSC(=N4)C5=CC=C(C=C5)C(F)(F)F)N)O
Isomeric SMILES	C[C@@H]1CCC[C@](C1)(C#CC2=NC(=C3C(=N2)N(C=N3)CC4=CSC(=N4)C5=CC=C(C=C5)C(F)(F)F)N)O
Standard InChI Identifier	InChI=1S/C25H23F3N6OS/c1-15-3-2-9-24(35,11-15)10-8-19-32-21(29)20-22(33-19)34(14-30-20)12-18-13-36-23(31-18)16-4-6-17(7-5-16)25(26,27)28/h4-7,13-15,35H,2-3,9,11-12H2,1H3,(H2,29,32,33)/t15-,24-/m1/s1
Standard InChI Key	MZFKCZWPVXBJOK-OYLFLEFRSA-N
Compound Complexity	843.00
computational chemistry	Hydrogen Bond Acceptor Count：10 Hydrogen Bond Donor Count：2 Rotatable Bond Count：5 Heavy Atom Count：36 Total Chiral Atom Count：2 Defined Chiral Atom Count：2 Undefined Chiral Atom Count：0 Total Chiral Bond Count：0 Defined Chiral Bond Count：0 Undefined Chiral Bond Count：0 Isotope Atom Count：0 Covalent Unit Count：1 Tautomer Count：-1 Monoisotopic Mass：512.16061504