2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-thiophosphorosophosphane

C48H56N12OP2S6 — CID 161301700

About 2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-thiophosphorosophosphane

2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-thiophosphorosophosphane (PubChem CID 161301700) has the molecular formula C48H56N12OP2S6 and a molecular weight of 1071.41 g/mol. Its IUPAC name is 2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-thiophosphorosophosphane.

Molecular Properties

• Compound Name: 2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-thiophosphorosophosphane
• PubChem CID: 161301700
• Molecular Formula: C48H56N12OP2S6
• Molecular Weight: 1071.41 g/mol
• Exact Mass: 1070.25
• IUPAC Name: 2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-thiophosphorosophosphane
• SMILES: Cc1ccc2c(c1)NC(=O)Cc1cnc(Nc3cc(CCCN(C)C)cnc3C)nc1-2.Cc1ccc2c(c1)NC(=S)Cc1cnc(Nc3cc(CCCN(C)C)cnc3C)nc1-2.S=PP=S=S=S=S
• InChI: InChI=1S/C24H28N6O.C24H28N6S.P2S5/c2*1-15-7-8-19-21(10-15)27-22(31)12-18-14-26-24(29-23(18)19)28-20-11-17(13-25-16(20)2)6-5-9-30(3)4;3-1-2-5-7-6-4/h2*7-8,10-11,13-14H,5-6,9,12H2,1-4H3,(H,27,31)(H,26,28,29)
• InChIKey: VHSAQTJLRWEOJC-UHFFFAOYSA-N
• XLogP: 10.29
• TPSA: 149.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1071.41
LogP ≤ 5	10.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-thiophosphorosophosphane?

The IUPAC name of 2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-thiophosphorosophosphane (CID 161301700) is 2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-thiophosphorosophosphane.

What is the SMILES notation for 2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-thiophosphorosophosphane?

The canonical SMILES for 2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-thiophosphorosophosphane is Cc1ccc2c(c1)NC(=O)Cc1cnc(Nc3cc(CCCN(C)C)cnc3C)nc1-2.Cc1ccc2c(c1)NC(=S)Cc1cnc(Nc3cc(CCCN(C)C)cnc3C)nc1-2.S=PP=S=S=S=S.

What is the InChIKey of 2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-thiophosphorosophosphane?

The InChIKey is VHSAQTJLRWEOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O.C24H28N6S.P2S5/c2*1-15-7-8-19-21(10-15)27-22(31)12-18-14-26-24(29-23(18)19)28-20-11-17(13-25-16(20)2)6-5-9-30(3)4;3-1-2-5-7-6-4/h2*7-8,10-11,13-14H,5-6,9,12H2,1-4H3,(H,27,31)(H,26,28,29);.

What are the key properties of 2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-thiophosphorosophosphane?

2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-thiophosphorosophosphane has a molecular weight of 1071.41 g/mol, XLogP of 10.29, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-thiophosphorosophosphane is sourced from PubChem (CID 161301700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).