4-[[3-bromo-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide

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

	Common Name	4-[[3-bromo-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide	English Name	4-[[3-bromo-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide
	CAS NO.	N/A	Molecular Weight	509.4
	Density	N/A	Boiling Point	N/A
	Molecular Formula	C₂₀H₂₅BrN₆O₃S	Melting Point	N/A
	MSDS	N/A	Flash Point	N/A
	Symbol	N/A	Signal Word	N/A

Properties

English Name	4-[[3-bromo-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide

Molecular Formula	C20H25BrN6O3S
Molecular Weight	509.4
Exact Mass	508.08922
LogP	2.80
Standard SMILES	Cc1nn2c(Nc3ccc(S(=O)(=O)N(C)C)cc3)cc(N3CCCC3CO)nc2c1Br
Canonical SMILES	CC1=NN2C(=CC(=NC2=C1Br)N3CCCC3CO)NC4=CC=C(C=C4)S(=O)(=O)N(C)C
Isomeric SMILES	CC1=NN2C(=CC(=NC2=C1Br)N3CCC[C@@H]3CO)NC4=CC=C(C=C4)S(=O)(=O)N(C)C
Standard InChI Identifier	InChI=1S/C20H25BrN6O3S/c1-13-19(21)20-23-17(26-10-4-5-15(26)12-28)11-18(27(20)24-13)22-14-6-8-16(9-7-14)31(29,30)25(2)3/h6-9,11,15,22,28H,4-5,10,12H2,1-3H3/t15-/m1/s1
Standard InChI Key	WMTNLJOUFRKYCO-OAHLLOKOSA-N
Compound Complexity	714.00
computational chemistry	Hydrogen Bond Acceptor Count：8 Hydrogen Bond Donor Count：2 Rotatable Bond Count：6 Heavy Atom Count：31 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：508.08922