[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone;hydrate;hydrochloride

Synopsis, Chemistry

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[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone;hydrate;hydrochloride

Also known as: Mls000758297, Schembl8540346, Chembl1201091, Ccg-100778, Nc00028, Smr000449268

Molecular Formula

C₁₉H₂₈ClN₅O₅

Molecular Weight

441.9 g/mol

InChI Key

MWYNOTLRCUQCKD-UHFFFAOYSA-N

1 2D Structure

[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone;hydrate;hydrochloride

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone;hydrate;hydrochloride

2.1.2 InChI

InChI=1S/C19H25N5O4.ClH.H2O/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14;;/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22);1H;1H2

2.1.3 InChI Key

MWYNOTLRCUQCKD-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4CCCO4)N)OC.O.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Mls000758297

2. Schembl8540346

3. Chembl1201091

4. Ccg-100778

5. Nc00028

6. Smr000449268

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₂₈ClN₅O₅
Molecular Weight	441.9 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	4
Exact Mass	441.1778967 g/mol
Monoisotopic Mass	441.1778967 g/mol
Topological Polar Surface Area	104 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	544
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3