3-methyl-6-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

C26H27F3N8O2 — CID 69061379

About 3-methyl-6-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

3-methyl-6-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (PubChem CID 69061379) has the molecular formula C26H27F3N8O2 and a molecular weight of 540.55 g/mol. Its IUPAC name is 3-methyl-6-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.

Molecular Properties

• Compound Name: 3-methyl-6-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
• PubChem CID: 69061379
• Molecular Formula: C26H27F3N8O2
• Molecular Weight: 540.55 g/mol
• Exact Mass: 540.22
• IUPAC Name: 3-methyl-6-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
• SMILES: CC1NC(=O)c2c(cccc2Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C(F)(F)F)NC1=O
• InChI: InChI=1S/C26H27F3N8O2/c1-15-23(38)34-20-5-3-4-19(21(20)24(39)31-15)33-22-18(26(27,28)29)14-30-25(35-22)32-16-6-8-17(9-7-16)37-12-10-36(2)11-13-37/h3-9,14-15H,10-13H2,1-2H3,(H,31,39)(H,34,38)(H2,30,32,33,35)
• InChIKey: SHFLCIZSCPLEAC-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 114.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.55
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?

The IUPAC name of 3-methyl-6-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (CID 69061379) is 3-methyl-6-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.

What is the SMILES notation for 3-methyl-6-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?

The canonical SMILES for 3-methyl-6-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is CC1NC(=O)c2c(cccc2Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C(F)(F)F)NC1=O.

What is the InChIKey of 3-methyl-6-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?

The InChIKey is SHFLCIZSCPLEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N8O2/c1-15-23(38)34-20-5-3-4-19(21(20)24(39)31-15)33-22-18(26(27,28)29)14-30-25(35-22)32-16-6-8-17(9-7-16)37-12-10-36(2)11-13-37/h3-9,14-15H,10-13H2,1-2H3,(H,31,39)(H,34,38)(H2,30,32,33,35).

What are the key properties of 3-methyl-6-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?

3-methyl-6-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione has a molecular weight of 540.55 g/mol, XLogP of 3.80, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-6-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 69061379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).