acetaldehyde;5,8,11-trimethyl-2-[3-[(1-methylazetidin-3-yl)amino]sulfanylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one

C26H31N7O2S — CID 145382356

About acetaldehyde;5,8,11-trimethyl-2-[3-[(1-methylazetidin-3-yl)amino]sulfanylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one

acetaldehyde;5,8,11-trimethyl-2-[3-[(1-methylazetidin-3-yl)amino]sulfanylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 145382356) has the molecular formula C26H31N7O2S and a molecular weight of 505.65 g/mol. Its IUPAC name is acetaldehyde;5,8,11-trimethyl-2-[3-[(1-methylazetidin-3-yl)amino]sulfanylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

• Compound Name: acetaldehyde;5,8,11-trimethyl-2-[3-[(1-methylazetidin-3-yl)amino]sulfanylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
• PubChem CID: 145382356
• Molecular Formula: C26H31N7O2S
• Molecular Weight: 505.65 g/mol
• Exact Mass: 505.23
• IUPAC Name: acetaldehyde;5,8,11-trimethyl-2-[3-[(1-methylazetidin-3-yl)amino]sulfanylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
• SMILES: CC=O.Cc1ccc2c(c1)C(=O)N(C)c1cnc(Nc3cccc(SNC4CN(C)C4)c3)nc1N2C
• InChI: InChI=1S/C24H27N7OS.C2H4O/c1-15-8-9-20-19(10-15)23(32)31(4)21-12-25-24(27-22(21)30(20)3)26-16-6-5-7-18(11-16)33-28-17-13-29(2)14-17;1-2-3/h5-12,17,28H,13-14H2,1-4H3,(H,25,26,27);2H,1H3
• InChIKey: FMRFHJJEQNQAKX-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 93.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.65
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;5,8,11-trimethyl-2-[3-[(1-methylazetidin-3-yl)amino]sulfanylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?

The IUPAC name of acetaldehyde;5,8,11-trimethyl-2-[3-[(1-methylazetidin-3-yl)amino]sulfanylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 145382356) is acetaldehyde;5,8,11-trimethyl-2-[3-[(1-methylazetidin-3-yl)amino]sulfanylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one.

What is the SMILES notation for acetaldehyde;5,8,11-trimethyl-2-[3-[(1-methylazetidin-3-yl)amino]sulfanylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?

The canonical SMILES for acetaldehyde;5,8,11-trimethyl-2-[3-[(1-methylazetidin-3-yl)amino]sulfanylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one is CC=O.Cc1ccc2c(c1)C(=O)N(C)c1cnc(Nc3cccc(SNC4CN(C)C4)c3)nc1N2C.

What is the InChIKey of acetaldehyde;5,8,11-trimethyl-2-[3-[(1-methylazetidin-3-yl)amino]sulfanylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?

The InChIKey is FMRFHJJEQNQAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7OS.C2H4O/c1-15-8-9-20-19(10-15)23(32)31(4)21-12-25-24(27-22(21)30(20)3)26-16-6-5-7-18(11-16)33-28-17-13-29(2)14-17;1-2-3/h5-12,17,28H,13-14H2,1-4H3,(H,25,26,27);2H,1H3.

What are the key properties of acetaldehyde;5,8,11-trimethyl-2-[3-[(1-methylazetidin-3-yl)amino]sulfanylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?

acetaldehyde;5,8,11-trimethyl-2-[3-[(1-methylazetidin-3-yl)amino]sulfanylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 505.65 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetaldehyde;5,8,11-trimethyl-2-[3-[(1-methylazetidin-3-yl)amino]sulfanylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 145382356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).