2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methyl-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one

C33H42N8O3 — CID 134812656

About 2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methyl-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one

2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methyl-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 134812656) has the molecular formula C33H42N8O3 and a molecular weight of 598.75 g/mol. Its IUPAC name is 2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methyl-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

• Compound Name: 2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methyl-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one
• PubChem CID: 134812656
• Molecular Formula: C33H42N8O3
• Molecular Weight: 598.75 g/mol
• Exact Mass: 598.34
• IUPAC Name: 2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methyl-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one
• SMILES: COc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C(C)C)c1ccccc1C(=O)N2C
• InChI: InChI=1S/C33H42N8O3/c1-22(2)41-27-9-7-6-8-25(27)32(43)38(4)28-21-34-33(36-30(28)41)35-26-11-10-23(20-29(26)44-5)31(42)40-14-12-24(13-15-40)39-18-16-37(3)17-19-39/h6-11,20-22,24H,12-19H2,1-5H3,(H,34,35,36)
• InChIKey: MARFRTLFUBVKOT-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 97.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.75
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methyl-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one?

The IUPAC name of 2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methyl-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 134812656) is 2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methyl-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one.

What is the SMILES notation for 2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methyl-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one?

The canonical SMILES for 2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methyl-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one is COc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C(C)C)c1ccccc1C(=O)N2C.

What is the InChIKey of 2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methyl-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one?

The InChIKey is MARFRTLFUBVKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N8O3/c1-22(2)41-27-9-7-6-8-25(27)32(43)38(4)28-21-34-33(36-30(28)41)35-26-11-10-23(20-29(26)44-5)31(42)40-14-12-24(13-15-40)39-18-16-37(3)17-19-39/h6-11,20-22,24H,12-19H2,1-5H3,(H,34,35,36).

What are the key properties of 2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methyl-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one?

2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methyl-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 598.75 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methyl-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 134812656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).