(3R)-1-[5-[[5-[2-(2-chlorophenyl)sulfanyl-6-methylpyrimidin-4-yl]-1,3-thiazol-2-yl]amino]-6-methylpyrazin-2-yl]pyrrolidin-3-ol

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

	Common Name	(3R)-1-[5-[[5-[2-(2-chlorophenyl)sulfanyl-6-methylpyrimidin-4-yl]-1,3-thiazol-2-yl]amino]-6-methylpyrazin-2-yl]pyrrolidin-3-ol	English Name	(3R)-1-[5-[[5-[2-(2-chlorophenyl)sulfanyl-6-methylpyrimidin-4-yl]-1,3-thiazol-2-yl]amino]-6-methylpyrazin-2-yl]pyrrolidin-3-ol
	CAS NO.	N/A	Molecular Weight	512.1
	Density	N/A	Boiling Point	N/A
	Molecular Formula	C₂₃H₂₂ClN₇OS₂	Melting Point	N/A
	MSDS	N/A	Flash Point	N/A
	Symbol	N/A	Signal Word	N/A

Properties

English Name	(3R)-1-[5-[[5-[2-(2-chlorophenyl)sulfanyl-6-methylpyrimidin-4-yl]-1,3-thiazol-2-yl]amino]-6-methylpyrazin-2-yl]pyrrolidin-3-ol

Molecular Formula	C23H22ClN7OS2
Molecular Weight	512.1
Exact Mass	511.1015784
LogP	4.80
Standard SMILES	Cc1cc(-c2cnc(Nc3ncc(N4CCC(O)C4)nc3C)s2)nc(Sc2ccccc2Cl)n1
Canonical SMILES	CC1=CC(=NC(=N1)SC2=CC=CC=C2Cl)C3=CN=C(S3)NC4=NC=C(N=C4C)N5CCC(C5)O
Isomeric SMILES	CC1=CC(=NC(=N1)SC2=CC=CC=C2Cl)C3=CN=C(S3)NC4=NC=C(N=C4C)N5CC[C@H](C5)O
Standard InChI Identifier	InChI=1S/C23H22ClN7OS2/c1-13-9-17(29-23(27-13)33-18-6-4-3-5-16(18)24)19-10-26-22(34-19)30-21-14(2)28-20(11-25-21)31-8-7-15(32)12-31/h3-6,9-11,15,32H,7-8,12H2,1-2H3,(H,25,26,30)/t15-/m1/s1
Standard InChI Key	SMQLJMCNUVNMMW-OAHLLOKOSA-N
Compound Complexity	669.00
computational chemistry	Hydrogen Bond Acceptor Count：10 Hydrogen Bond Donor Count：2 Rotatable Bond Count：6 Heavy Atom Count：34 Total Chiral Atom Count：1 Defined Chiral Atom Count：1 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：511.1015784