5-{2-[(5-chloro-1H-indol-3-yl)methyl]-7-isobutyl-5-methyl-4,6-dioxo-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-N,1-dimethyl-1H-pyrrole-3-carboxamide

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

	Common Name	5-{2-[(5-chloro-1H-indol-3-yl)methyl]-7-isobutyl-5-methyl-4,6-dioxo-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-N,1-dimethyl-1H-pyrrole-3-carboxamide	English Name	5-{2-[(5-chloro-1H-indol-3-yl)methyl]-7-isobutyl-5-methyl-4,6-dioxo-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-N,1-dimethyl-1H-pyrrole-3-carboxamide
	CAS NO.	N/A	Molecular Weight	522.0
	Density	N/A	Boiling Point	N/A
	Molecular Formula	C₂₆H₂₈ClN₇O₃	Melting Point	N/A
	MSDS	N/A	Flash Point	N/A
	Symbol	N/A	Signal Word	N/A

Properties

English Name	5-{2-[(5-chloro-1H-indol-3-yl)methyl]-7-isobutyl-5-methyl-4,6-dioxo-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-N,1-dimethyl-1H-pyrrole-3-carboxamide

Molecular Formula	C26H28ClN7O3
Molecular Weight	522.0
Exact Mass	521.1942155
LogP	2.90
Standard SMILES	CNC(=O)c1cc(-c2c3c(=O)n(C)c(=O)n(CC(C)C)c3nn2Cc2c[nH]c3ccc(Cl)cc23)n(C)c1
Canonical SMILES	CC(C)CN1C2=NN(C(=C2C(=O)N(C1=O)C)C3=CC(=CN3C)C(=O)NC)CC4=CNC5=C4C=C(C=C5)Cl
Isomeric SMILES	CC(C)CN1C2=NN(C(=C2C(=O)N(C1=O)C)C3=CC(=CN3C)C(=O)NC)CC4=CNC5=C4C=C(C=C5)Cl
Standard InChI Identifier	InChI=1S/C26H28ClN7O3/c1-14(2)11-33-23-21(25(36)32(5)26(33)37)22(20-8-15(12-31(20)4)24(35)28-3)34(30-23)13-16-10-29-19-7-6-17(27)9-18(16)19/h6-10,12,14,29H,11,13H2,1-5H3,(H,28,35)
Standard InChI Key	OZINQXLAUFULHK-UHFFFAOYSA-N
Compound Complexity	905.00
computational chemistry	Hydrogen Bond Acceptor Count：4 Hydrogen Bond Donor Count：2 Rotatable Bond Count：6 Heavy Atom Count：37 Total Chiral Atom Count：0 Defined Chiral Atom Count：0 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：521.1942155