5-[(8-amino-7-methoxyquinolin-5-yl)methyl]pyrimidine-2,4-diamine;5-[[8-(dimethylamino)-7-methylquinolin-5-yl]methyl]pyrimidine-2,4-diamine;tetrahydrochloride

C32H40Cl4N12O — CID 161356263

About 5-[(8-amino-7-methoxyquinolin-5-yl)methyl]pyrimidine-2,4-diamine;5-[[8-(dimethylamino)-7-methylquinolin-5-yl]methyl]pyrimidine-2,4-diamine;tetrahydrochloride

5-[(8-amino-7-methoxyquinolin-5-yl)methyl]pyrimidine-2,4-diamine;5-[[8-(dimethylamino)-7-methylquinolin-5-yl]methyl]pyrimidine-2,4-diamine;tetrahydrochloride (PubChem CID 161356263) has the molecular formula C32H40Cl4N12O and a molecular weight of 750.57 g/mol. Its IUPAC name is 5-[(8-amino-7-methoxyquinolin-5-yl)methyl]pyrimidine-2,4-diamine;5-[[8-(dimethylamino)-7-methylquinolin-5-yl]methyl]pyrimidine-2,4-diamine;tetrahydrochloride.

Molecular Properties

• Compound Name: 5-[(8-amino-7-methoxyquinolin-5-yl)methyl]pyrimidine-2,4-diamine;5-[[8-(dimethylamino)-7-methylquinolin-5-yl]methyl]pyrimidine-2,4-diamine;tetrahydrochloride
• PubChem CID: 161356263
• Molecular Formula: C32H40Cl4N12O
• Molecular Weight: 750.57 g/mol
• Exact Mass: 748.22
• IUPAC Name: 5-[(8-amino-7-methoxyquinolin-5-yl)methyl]pyrimidine-2,4-diamine;5-[[8-(dimethylamino)-7-methylquinolin-5-yl]methyl]pyrimidine-2,4-diamine;tetrahydrochloride
• SMILES: COc1cc(Cc2cnc(N)nc2N)c2cccnc2c1N.Cc1cc(Cc2cnc(N)nc2N)c2cccnc2c1N(C)C.Cl.Cl.Cl.Cl
• InChI: InChI=1S/C17H20N6.C15H16N6O.4ClH/c1-10-7-11(8-12-9-21-17(19)22-16(12)18)13-5-4-6-20-14(13)15(10)23(2)3;1-22-11-6-8(5-9-7-20-15(18)21-14(9)17)10-3-2-4-19-13(10)12(11)16;;;;/h4-7,9H,8H2,1-3H3,(H4,18,19,21,22);2-4,6-7H,5,16H2,1H3,(H4,17,18,20,21);4*1H
• InChIKey: QNMCCWBGJMIJMM-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 219.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	750.57
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(8-amino-7-methoxyquinolin-5-yl)methyl]pyrimidine-2,4-diamine;5-[[8-(dimethylamino)-7-methylquinolin-5-yl]methyl]pyrimidine-2,4-diamine;tetrahydrochloride?

The IUPAC name of 5-[(8-amino-7-methoxyquinolin-5-yl)methyl]pyrimidine-2,4-diamine;5-[[8-(dimethylamino)-7-methylquinolin-5-yl]methyl]pyrimidine-2,4-diamine;tetrahydrochloride (CID 161356263) is 5-[(8-amino-7-methoxyquinolin-5-yl)methyl]pyrimidine-2,4-diamine;5-[[8-(dimethylamino)-7-methylquinolin-5-yl]methyl]pyrimidine-2,4-diamine;tetrahydrochloride.

What is the SMILES notation for 5-[(8-amino-7-methoxyquinolin-5-yl)methyl]pyrimidine-2,4-diamine;5-[[8-(dimethylamino)-7-methylquinolin-5-yl]methyl]pyrimidine-2,4-diamine;tetrahydrochloride?

The canonical SMILES for 5-[(8-amino-7-methoxyquinolin-5-yl)methyl]pyrimidine-2,4-diamine;5-[[8-(dimethylamino)-7-methylquinolin-5-yl]methyl]pyrimidine-2,4-diamine;tetrahydrochloride is COc1cc(Cc2cnc(N)nc2N)c2cccnc2c1N.Cc1cc(Cc2cnc(N)nc2N)c2cccnc2c1N(C)C.Cl.Cl.Cl.Cl.

What is the InChIKey of 5-[(8-amino-7-methoxyquinolin-5-yl)methyl]pyrimidine-2,4-diamine;5-[[8-(dimethylamino)-7-methylquinolin-5-yl]methyl]pyrimidine-2,4-diamine;tetrahydrochloride?

The InChIKey is QNMCCWBGJMIJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6.C15H16N6O.4ClH/c1-10-7-11(8-12-9-21-17(19)22-16(12)18)13-5-4-6-20-14(13)15(10)23(2)3;1-22-11-6-8(5-9-7-20-15(18)21-14(9)17)10-3-2-4-19-13(10)12(11)16;;;;/h4-7,9H,8H2,1-3H3,(H4,18,19,21,22);2-4,6-7H,5,16H2,1H3,(H4,17,18,20,21);4*1H.

What are the key properties of 5-[(8-amino-7-methoxyquinolin-5-yl)methyl]pyrimidine-2,4-diamine;5-[[8-(dimethylamino)-7-methylquinolin-5-yl]methyl]pyrimidine-2,4-diamine;tetrahydrochloride?

5-[(8-amino-7-methoxyquinolin-5-yl)methyl]pyrimidine-2,4-diamine;5-[[8-(dimethylamino)-7-methylquinolin-5-yl]methyl]pyrimidine-2,4-diamine;tetrahydrochloride has a molecular weight of 750.57 g/mol, XLogP of 5.21, 6 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(8-amino-7-methoxyquinolin-5-yl)methyl]pyrimidine-2,4-diamine;5-[[8-(dimethylamino)-7-methylquinolin-5-yl]methyl]pyrimidine-2,4-diamine;tetrahydrochloride is sourced from PubChem (CID 161356263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).