4-[3-[[2-[2-cyclopentyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;3-[3-[[2-[2-cyclopentyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;4-[3-[[2-[2-methyl-4-(1-methylimidazol-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one

C106H139F12N27O8 — CID 167544328

About 4-[3-[[2-[2-cyclopentyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;3-[3-[[2-[2-cyclopentyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;4-[3-[[2-[2-methyl-4-(1-methylimidazol-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one

4-[3-[[2-[2-cyclopentyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;3-[3-[[2-[2-cyclopentyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;4-[3-[[2-[2-methyl-4-(1-methylimidazol-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one (PubChem CID 167544328) has the molecular formula C106H139F12N27O8 and a molecular weight of 2147.43 g/mol. Its IUPAC name is 4-[3-[[2-[2-cyclopentyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;3-[3-[[2-[2-cyclopentyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;4-[3-[[2-[2-methyl-4-(1-methylimidazol-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one.

Molecular Properties

• Compound Name: 4-[3-[[2-[2-cyclopentyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;3-[3-[[2-[2-cyclopentyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;4-[3-[[2-[2-methyl-4-(1-methylimidazol-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one
• PubChem CID: 167544328
• Molecular Formula: C106H139F12N27O8
• Molecular Weight: 2147.43 g/mol
• Exact Mass: 2146.11
• IUPAC Name: 4-[3-[[2-[2-cyclopentyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;3-[3-[[2-[2-cyclopentyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;4-[3-[[2-[2-methyl-4-(1-methylimidazol-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one
• SMILES: CN1CCN(c2ccc(Nc3cc(NCCCN4CCOCCC4=O)c(C(F)(F)F)cn3)cc2)CC1.CN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(NCCCN4CCCOC4=O)n3)c(C3CCCC3)c2)CC1.CN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(NCCCN4CCOCCC4=O)n3)c(C3CCCC3)c2)CC1.Cc1cc(-c2cn(C)cn2)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCOCCC2=O)n1
• InChI: InChI=1S/C29H40F3N7O2.C28H38F3N7O2.C25H33F3N6O2.C24H28F3N7O2/c1-37-12-14-38(15-13-37)22-7-8-25(23(19-22)21-5-2-3-6-21)35-28-34-20-24(29(30,31)32)27(36-28)33-10-4-11-39-16-18-41-17-9-26(39)40;1-36-13-15-37(16-14-36)21-8-9-24(22(18-21)20-6-2-3-7-20)34-26-33-19-23(28(29,30)31)25(35-26)32-10-4-11-38-12-5-17-40-27(38)39;1-32-10-12-33(13-11-32)20-5-3-19(4-6-20)31-23-17-22(21(18-30-23)25(26,27)28)29-8-2-9-34-14-16-36-15-7-24(34)35;1-16-12-17(20-14-33(2)15-30-20)4-5-19(16)31-23-29-13-18(24(25,26)27)22(32-23)28-7-3-8-34-9-11-36-10-6-21(34)35/h7-8,19-21H,2-6,9-18H2,1H3,(H2,33,34,35,36);8-9,18-20H,2-7,10-17H2,1H3,(H2,32,33,34,35);3-6,17-18H,2,7-16H2,1H3,(H2,29,30,31);4-5,12-15H,3,6-11H2,1-2H3,(H2,28,29,31,32)
• InChIKey: BPBWGGKIDZPSDH-UHFFFAOYSA-N
• XLogP: 17.64
• TPSA: 341.89 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 31
• Rotatable Bonds: 34
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2147.43
LogP ≤ 5	17.64
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-[2-cyclopentyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;3-[3-[[2-[2-cyclopentyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;4-[3-[[2-[2-methyl-4-(1-methylimidazol-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one?

The IUPAC name of 4-[3-[[2-[2-cyclopentyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;3-[3-[[2-[2-cyclopentyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;4-[3-[[2-[2-methyl-4-(1-methylimidazol-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one (CID 167544328) is 4-[3-[[2-[2-cyclopentyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;3-[3-[[2-[2-cyclopentyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;4-[3-[[2-[2-methyl-4-(1-methylimidazol-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one.

What is the SMILES notation for 4-[3-[[2-[2-cyclopentyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;3-[3-[[2-[2-cyclopentyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;4-[3-[[2-[2-methyl-4-(1-methylimidazol-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one?

The canonical SMILES for 4-[3-[[2-[2-cyclopentyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;3-[3-[[2-[2-cyclopentyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;4-[3-[[2-[2-methyl-4-(1-methylimidazol-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one is CN1CCN(c2ccc(Nc3cc(NCCCN4CCOCCC4=O)c(C(F)(F)F)cn3)cc2)CC1.CN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(NCCCN4CCCOC4=O)n3)c(C3CCCC3)c2)CC1.CN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(NCCCN4CCOCCC4=O)n3)c(C3CCCC3)c2)CC1.Cc1cc(-c2cn(C)cn2)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCOCCC2=O)n1.

What is the InChIKey of 4-[3-[[2-[2-cyclopentyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;3-[3-[[2-[2-cyclopentyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;4-[3-[[2-[2-methyl-4-(1-methylimidazol-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one?

The InChIKey is BPBWGGKIDZPSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40F3N7O2.C28H38F3N7O2.C25H33F3N6O2.C24H28F3N7O2/c1-37-12-14-38(15-13-37)22-7-8-25(23(19-22)21-5-2-3-6-21)35-28-34-20-24(29(30,31)32)27(36-28)33-10-4-11-39-16-18-41-17-9-26(39)40;1-36-13-15-37(16-14-36)21-8-9-24(22(18-21)20-6-2-3-7-20)34-26-33-19-23(28(29,30)31)25(35-26)32-10-4-11-38-12-5-17-40-27(38)39;1-32-10-12-33(13-11-32)20-5-3-19(4-6-20)31-23-17-22(21(18-30-23)25(26,27)28)29-8-2-9-34-14-16-36-15-7-24(34)35;1-16-12-17(20-14-33(2)15-30-20)4-5-19(16)31-23-29-13-18(24(25,26)27)22(32-23)28-7-3-8-34-9-11-36-10-6-21(34)35/h7-8,19-21H,2-6,9-18H2,1H3,(H2,33,34,35,36);8-9,18-20H,2-7,10-17H2,1H3,(H2,32,33,34,35);3-6,17-18H,2,7-16H2,1H3,(H2,29,30,31);4-5,12-15H,3,6-11H2,1-2H3,(H2,28,29,31,32).

What are the key properties of 4-[3-[[2-[2-cyclopentyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;3-[3-[[2-[2-cyclopentyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;4-[3-[[2-[2-methyl-4-(1-methylimidazol-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one?

4-[3-[[2-[2-cyclopentyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;3-[3-[[2-[2-cyclopentyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;4-[3-[[2-[2-methyl-4-(1-methylimidazol-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one has a molecular weight of 2147.43 g/mol, XLogP of 17.64, 34 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[2-[2-cyclopentyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;3-[3-[[2-[2-cyclopentyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;4-[3-[[2-[2-methyl-4-(1-methylimidazol-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one is sourced from PubChem (CID 167544328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).