6-N-[5-bromo-2-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine

C33H42BrN9OS — CID 170249816

About 6-N-[5-bromo-2-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine

6-N-[5-bromo-2-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine (PubChem CID 170249816) has the molecular formula C33H42BrN9OS and a molecular weight of 692.73 g/mol. Its IUPAC name is 6-N-[5-bromo-2-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine.

Molecular Properties

• Compound Name: 6-N-[5-bromo-2-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine
• PubChem CID: 170249816
• Molecular Formula: C33H42BrN9OS
• Molecular Weight: 692.73 g/mol
• Exact Mass: 691.24
• IUPAC Name: 6-N-[5-bromo-2-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine
• SMILES: CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3N(C)SC)n2)c(OC)cc1N1CCC2(CC1)CC(N(C)C)C2
• InChI: InChI=1S/C33H42BrN9OS/c1-7-21-16-26(28(44-5)17-27(21)43-14-10-33(11-15-43)18-22(19-33)41(2)3)39-32-37-20-23(34)31(40-32)38-25-9-8-24-29(36-13-12-35-24)30(25)42(4)45-6/h8-9,12-13,16-17,20,22H,7,10-11,14-15,18-19H2,1-6H3,(H2,37,38,39,40)
• InChIKey: BVFSASVRBFAJTI-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 94.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	692.73
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-N-[5-bromo-2-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine?

The IUPAC name of 6-N-[5-bromo-2-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine (CID 170249816) is 6-N-[5-bromo-2-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine.

What is the SMILES notation for 6-N-[5-bromo-2-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine?

The canonical SMILES for 6-N-[5-bromo-2-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine is CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3N(C)SC)n2)c(OC)cc1N1CCC2(CC1)CC(N(C)C)C2.

What is the InChIKey of 6-N-[5-bromo-2-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine?

The InChIKey is BVFSASVRBFAJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42BrN9OS/c1-7-21-16-26(28(44-5)17-27(21)43-14-10-33(11-15-43)18-22(19-33)41(2)3)39-32-37-20-23(34)31(40-32)38-25-9-8-24-29(36-13-12-35-24)30(25)42(4)45-6/h8-9,12-13,16-17,20,22H,7,10-11,14-15,18-19H2,1-6H3,(H2,37,38,39,40).

What are the key properties of 6-N-[5-bromo-2-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine?

6-N-[5-bromo-2-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine has a molecular weight of 692.73 g/mol, XLogP of 7.27, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[5-bromo-2-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine is sourced from PubChem (CID 170249816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).