2-amino-8-[2-[(4,6-dimethoxypyrimidin-2-yl)methyl]-1-sulfanylideneisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[2-[(4,6-dimethoxypyrimidin-2-yl)methyl]-1-sulfanylidenephthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-sulfanylideneisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-sulfanylidenephthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-N,N-dipropyl-8-[2-(pyrimidin-2-ylmethyl)-1-sulfanylidenephthalazin-6-yl]-3H-1-benzazepine-4-carboxamide

C160H173N33O9S5 — CID 160767234

About 2-amino-8-[2-[(4,6-dimethoxypyrimidin-2-yl)methyl]-1-sulfanylideneisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[2-[(4,6-dimethoxypyrimidin-2-yl)methyl]-1-sulfanylidenephthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-sulfanylideneisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-sulfanylidenephthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-N,N-dipropyl-8-[2-(pyrimidin-2-ylmethyl)-1-sulfanylidenephthalazin-6-yl]-3H-1-benzazepine-4-carboxamide

2-amino-8-[2-[(4,6-dimethoxypyrimidin-2-yl)methyl]-1-sulfanylideneisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[2-[(4,6-dimethoxypyrimidin-2-yl)methyl]-1-sulfanylidenephthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-sulfanylideneisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-sulfanylidenephthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-N,N-dipropyl-8-[2-(pyrimidin-2-ylmethyl)-1-sulfanylidenephthalazin-6-yl]-3H-1-benzazepine-4-carboxamide (PubChem CID 160767234) has the molecular formula C160H173N33O9S5 and a molecular weight of 2862.70 g/mol. Its IUPAC name is 2-amino-8-[2-[(4,6-dimethoxypyrimidin-2-yl)methyl]-1-sulfanylideneisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[2-[(4,6-dimethoxypyrimidin-2-yl)methyl]-1-sulfanylidenephthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-sulfanylideneisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-sulfanylidenephthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-N,N-dipropyl-8-[2-(pyrimidin-2-ylmethyl)-1-sulfanylidenephthalazin-6-yl]-3H-1-benzazepine-4-carboxamide.

Molecular Properties

• Compound Name: 2-amino-8-[2-[(4,6-dimethoxypyrimidin-2-yl)methyl]-1-sulfanylideneisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[2-[(4,6-dimethoxypyrimidin-2-yl)methyl]-1-sulfanylidenephthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-sulfanylideneisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-sulfanylidenephthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-N,N-dipropyl-8-[2-(pyrimidin-2-ylmethyl)-1-sulfanylidenephthalazin-6-yl]-3H-1-benzazepine-4-carboxamide
• PubChem CID: 160767234
• Molecular Formula: C160H173N33O9S5
• Molecular Weight: 2862.70 g/mol
• Exact Mass: 2860.27
• IUPAC Name: 2-amino-8-[2-[(4,6-dimethoxypyrimidin-2-yl)methyl]-1-sulfanylideneisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[2-[(4,6-dimethoxypyrimidin-2-yl)methyl]-1-sulfanylidenephthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-sulfanylideneisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-sulfanylidenephthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-N,N-dipropyl-8-[2-(pyrimidin-2-ylmethyl)-1-sulfanylidenephthalazin-6-yl]-3H-1-benzazepine-4-carboxamide
• SMILES: CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc4c(=S)n(Cc5nc(C)cc(C)n5)ccc4c3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc4c(=S)n(Cc5nc(C)cc(C)n5)ncc4c3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc4c(=S)n(Cc5nc(OC)cc(OC)n5)ccc4c3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc4c(=S)n(Cc5nc(OC)cc(OC)n5)ncc4c3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc4c(=S)n(Cc5ncccn5)ncc4c3)cc2N=C(N)C1
• InChI: InChI=1S/C33H36N6O3S.C33H36N6OS.C32H35N7O3S.C32H35N7OS.C30H31N7OS/c1-5-12-38(13-6-2)32(40)25-16-24-8-7-22(17-27(24)35-28(34)18-25)21-9-10-26-23(15-21)11-14-39(33(26)43)20-29-36-30(41-3)19-31(37-29)42-4;1-5-12-38(13-6-2)32(40)27-17-26-8-7-24(18-29(26)37-30(34)19-27)23-9-10-28-25(16-23)11-14-39(33(28)41)20-31-35-21(3)15-22(4)36-31;1-5-11-38(12-6-2)31(40)23-14-22-8-7-21(15-26(22)35-27(33)16-23)20-9-10-25-24(13-20)18-34-39(32(25)43)19-28-36-29(41-3)17-30(37-28)42-4;1-5-11-38(12-6-2)31(40)25-15-24-8-7-23(16-28(24)37-29(33)17-25)22-9-10-27-26(14-22)18-34-39(32(27)41)19-30-35-20(3)13-21(4)36-30;1-3-12-36(13-4-2)29(38)23-15-22-7-6-21(16-26(22)35-27(31)17-23)20-8-9-25-24(14-20)18-34-37(30(25)39)19-28-32-10-5-11-33-28/h7-11,14-17,19H,5-6,12-13,18,20H2,1-4H3,(H2,34,35);7-11,14-18H,5-6,12-13,19-20H2,1-4H3,(H2,34,37);7-10,13-15,17-18H,5-6,11-12,16,19H2,1-4H3,(H2,33,35);7-10,13-16,18H,5-6,11-12,17,19H2,1-4H3,(H2,33,37);5-11,14-16,18H,3-4,12-13,17,19H2,1-2H3,(H2,31,35)
• InChIKey: RYVKIPQBFMZRMJ-UHFFFAOYSA-N
• XLogP: 30.96
• TPSA: 522.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 42
• Rotatable Bonds: 44
• Heavy Atoms: 207
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2862.70
LogP ≤ 5	30.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[2-[(4,6-dimethoxypyrimidin-2-yl)methyl]-1-sulfanylideneisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[2-[(4,6-dimethoxypyrimidin-2-yl)methyl]-1-sulfanylidenephthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-sulfanylideneisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-sulfanylidenephthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-N,N-dipropyl-8-[2-(pyrimidin-2-ylmethyl)-1-sulfanylidenephthalazin-6-yl]-3H-1-benzazepine-4-carboxamide?

The IUPAC name of 2-amino-8-[2-[(4,6-dimethoxypyrimidin-2-yl)methyl]-1-sulfanylideneisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[2-[(4,6-dimethoxypyrimidin-2-yl)methyl]-1-sulfanylidenephthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-sulfanylideneisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-sulfanylidenephthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-N,N-dipropyl-8-[2-(pyrimidin-2-ylmethyl)-1-sulfanylidenephthalazin-6-yl]-3H-1-benzazepine-4-carboxamide (CID 160767234) is 2-amino-8-[2-[(4,6-dimethoxypyrimidin-2-yl)methyl]-1-sulfanylideneisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[2-[(4,6-dimethoxypyrimidin-2-yl)methyl]-1-sulfanylidenephthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-sulfanylideneisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-sulfanylidenephthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-N,N-dipropyl-8-[2-(pyrimidin-2-ylmethyl)-1-sulfanylidenephthalazin-6-yl]-3H-1-benzazepine-4-carboxamide.

What is the SMILES notation for 2-amino-8-[2-[(4,6-dimethoxypyrimidin-2-yl)methyl]-1-sulfanylideneisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[2-[(4,6-dimethoxypyrimidin-2-yl)methyl]-1-sulfanylidenephthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-sulfanylideneisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-sulfanylidenephthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-N,N-dipropyl-8-[2-(pyrimidin-2-ylmethyl)-1-sulfanylidenephthalazin-6-yl]-3H-1-benzazepine-4-carboxamide?

The canonical SMILES for 2-amino-8-[2-[(4,6-dimethoxypyrimidin-2-yl)methyl]-1-sulfanylideneisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[2-[(4,6-dimethoxypyrimidin-2-yl)methyl]-1-sulfanylidenephthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-sulfanylideneisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-sulfanylidenephthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-N,N-dipropyl-8-[2-(pyrimidin-2-ylmethyl)-1-sulfanylidenephthalazin-6-yl]-3H-1-benzazepine-4-carboxamide is CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc4c(=S)n(Cc5nc(C)cc(C)n5)ccc4c3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc4c(=S)n(Cc5nc(C)cc(C)n5)ncc4c3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc4c(=S)n(Cc5nc(OC)cc(OC)n5)ccc4c3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc4c(=S)n(Cc5nc(OC)cc(OC)n5)ncc4c3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc4c(=S)n(Cc5ncccn5)ncc4c3)cc2N=C(N)C1.

What is the InChIKey of 2-amino-8-[2-[(4,6-dimethoxypyrimidin-2-yl)methyl]-1-sulfanylideneisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[2-[(4,6-dimethoxypyrimidin-2-yl)methyl]-1-sulfanylidenephthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-sulfanylideneisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-sulfanylidenephthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-N,N-dipropyl-8-[2-(pyrimidin-2-ylmethyl)-1-sulfanylidenephthalazin-6-yl]-3H-1-benzazepine-4-carboxamide?

The InChIKey is RYVKIPQBFMZRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O3S.C33H36N6OS.C32H35N7O3S.C32H35N7OS.C30H31N7OS/c1-5-12-38(13-6-2)32(40)25-16-24-8-7-22(17-27(24)35-28(34)18-25)21-9-10-26-23(15-21)11-14-39(33(26)43)20-29-36-30(41-3)19-31(37-29)42-4;1-5-12-38(13-6-2)32(40)27-17-26-8-7-24(18-29(26)37-30(34)19-27)23-9-10-28-25(16-23)11-14-39(33(28)41)20-31-35-21(3)15-22(4)36-31;1-5-11-38(12-6-2)31(40)23-14-22-8-7-21(15-26(22)35-27(33)16-23)20-9-10-25-24(13-20)18-34-39(32(25)43)19-28-36-29(41-3)17-30(37-28)42-4;1-5-11-38(12-6-2)31(40)25-15-24-8-7-23(16-28(24)37-29(33)17-25)22-9-10-27-26(14-22)18-34-39(32(27)41)19-30-35-20(3)13-21(4)36-30;1-3-12-36(13-4-2)29(38)23-15-22-7-6-21(16-26(22)35-27(31)17-23)20-8-9-25-24(14-20)18-34-37(30(25)39)19-28-32-10-5-11-33-28/h7-11,14-17,19H,5-6,12-13,18,20H2,1-4H3,(H2,34,35);7-11,14-18H,5-6,12-13,19-20H2,1-4H3,(H2,34,37);7-10,13-15,17-18H,5-6,11-12,16,19H2,1-4H3,(H2,33,35);7-10,13-16,18H,5-6,11-12,17,19H2,1-4H3,(H2,33,37);5-11,14-16,18H,3-4,12-13,17,19H2,1-2H3,(H2,31,35).

What are the key properties of 2-amino-8-[2-[(4,6-dimethoxypyrimidin-2-yl)methyl]-1-sulfanylideneisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[2-[(4,6-dimethoxypyrimidin-2-yl)methyl]-1-sulfanylidenephthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-sulfanylideneisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-sulfanylidenephthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-N,N-dipropyl-8-[2-(pyrimidin-2-ylmethyl)-1-sulfanylidenephthalazin-6-yl]-3H-1-benzazepine-4-carboxamide?

2-amino-8-[2-[(4,6-dimethoxypyrimidin-2-yl)methyl]-1-sulfanylideneisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[2-[(4,6-dimethoxypyrimidin-2-yl)methyl]-1-sulfanylidenephthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-sulfanylideneisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-sulfanylidenephthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-N,N-dipropyl-8-[2-(pyrimidin-2-ylmethyl)-1-sulfanylidenephthalazin-6-yl]-3H-1-benzazepine-4-carboxamide has a molecular weight of 2862.70 g/mol, XLogP of 30.96, 44 rotatable bonds, 5 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-8-[2-[(4,6-dimethoxypyrimidin-2-yl)methyl]-1-sulfanylideneisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[2-[(4,6-dimethoxypyrimidin-2-yl)methyl]-1-sulfanylidenephthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-sulfanylideneisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-8-[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-sulfanylidenephthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;2-amino-N,N-dipropyl-8-[2-(pyrimidin-2-ylmethyl)-1-sulfanylidenephthalazin-6-yl]-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 160767234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).