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Chemistry

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Also known as:
Molecular Formula
C23H30Cl2N8O4
Molecular Weight
553.4  g/mol
InChI Key
STGQPVQAAFJJFX-UHFFFAOYSA-N

Copanlisib
1 2D Structure

Copanlisib

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-amino-N-[7-methoxy-8-(3-morpholin-4-ylpropoxy)-2,3-dihydroimidazo[1,2-c]quinazolin-5-yl]pyrimidine-5-carboxamide;dihydrochloride
2.1.2 InChI
InChI=1S/C23H28N8O4.2ClH/c1-33-19-17(35-10-2-6-30-8-11-34-12-9-30)4-3-16-18(19)28-23(31-7-5-25-20(16)31)29-21(32)15-13-26-22(24)27-14-15;;/h3-4,13-14H,2,5-12H2,1H3,(H2,24,26,27)(H,28,29,32);2*1H
2.1.3 InChI Key
STGQPVQAAFJJFX-UHFFFAOYSA-N
2.1.4 Canonical SMILES
COC1=C(C=CC2=C1N=C(N3C2=NCC3)NC(=O)C4=CN=C(N=C4)N)OCCCN5CCOCC5.Cl.Cl
2.1.5 Isomeric SMILES
COC1=C(C=CC2=C1N=C(N3C2=NCC3)NC(=O)C4=CN=C(N=C4)N)OCCCN5CCOCC5.Cl.Cl
2.2 Create Date
2012-11-12
3 Chemical and Physical Properties
Molecular Weight 553.4 g/mol
Molecular Formula C23H30Cl2N8O4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Exact Mass552.1767069 g/mol
Monoisotopic Mass552.1767069 g/mol
Topological Polar Surface Area140 A^2
Heavy Atom Count37
Formal Charge0
Complexity796
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count3
4 Drug and Medication Information
4.1 Drug Information
1 of 1  
Drug NameALIQOPA
Active IngredientCOPANLISIB DIHYDROCHLORIDE
CompanyBAYER HEALTHCARE (Application Number: N209936. Patents: 7511041, 8466283, 9636344)

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