03ZI7RZ52O

Synopsis, Chemistry

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Also known as:

Molecular Formula

C₂₃H₃₀Cl₂N₈O₄

Molecular Weight

553.4 g/mol

InChI Key

STGQPVQAAFJJFX-UHFFFAOYSA-N

1 2D Structure

03ZI7RZ52O

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 Formula	C₂₃H₃₀Cl₂N₈O₄
Molecular Weight	553.4 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	8
Exact Mass	552.1767069 g/mol
Monoisotopic Mass	552.1767069 g/mol
Topological Polar Surface Area	140 A^2
Heavy Atom Count	37
Formal Charge	0
Complexity	796
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3