1-[3-[[2-[2-cyclopentyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one;4-[3-[[2-[2-cyclopropyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[2-ethyl-4-(4-methyl-3-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;3-[3-[[2-[2-ethyl-4-(4-methyl-3-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one

C108H142F12N28O9 — CID 167547873

About 1-[3-[[2-[2-cyclopentyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one;4-[3-[[2-[2-cyclopropyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[2-ethyl-4-(4-methyl-3-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;3-[3-[[2-[2-ethyl-4-(4-methyl-3-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one

1-[3-[[2-[2-cyclopentyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one;4-[3-[[2-[2-cyclopropyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[2-ethyl-4-(4-methyl-3-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;3-[3-[[2-[2-ethyl-4-(4-methyl-3-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one (PubChem CID 167547873) has the molecular formula C108H142F12N28O9 and a molecular weight of 2204.49 g/mol. Its IUPAC name is 1-[3-[[2-[2-cyclopentyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one;4-[3-[[2-[2-cyclopropyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[2-ethyl-4-(4-methyl-3-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;3-[3-[[2-[2-ethyl-4-(4-methyl-3-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one.

Molecular Properties

• Compound Name: 1-[3-[[2-[2-cyclopentyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one;4-[3-[[2-[2-cyclopropyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[2-ethyl-4-(4-methyl-3-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;3-[3-[[2-[2-ethyl-4-(4-methyl-3-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
• PubChem CID: 167547873
• Molecular Formula: C108H142F12N28O9
• Molecular Weight: 2204.49 g/mol
• Exact Mass: 2203.13
• IUPAC Name: 1-[3-[[2-[2-cyclopentyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one;4-[3-[[2-[2-cyclopropyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[2-ethyl-4-(4-methyl-3-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;3-[3-[[2-[2-ethyl-4-(4-methyl-3-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
• SMILES: CCc1cc(N2CCN(C)C(=O)C2)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCOC2=O)n1.CCc1cc(N2CCN(C)C(=O)C2)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCOCCC2=O)n1.CN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(NCCCN4CCCCC4=O)n3)c(C3CCCC3)c2)CC1.CN1C[C@@H]2C[C@H]1CN2c1ccc(Nc2ncc(C(F)(F)F)c(NCCCN3CCOCCC3=O)n2)c(C2CC2)c1
• InChI: InChI=1S/C29H40F3N7O.C28H36F3N7O2.C26H34F3N7O3.C25H32F3N7O3/c1-37-15-17-38(18-16-37)22-10-11-25(23(19-22)21-7-2-3-8-21)35-28-34-20-24(29(30,31)32)27(36-28)33-12-6-14-39-13-5-4-9-26(39)40;1-36-16-21-13-20(36)17-38(21)19-5-6-24(22(14-19)18-3-4-18)34-27-33-15-23(28(29,30)31)26(35-27)32-8-2-9-37-10-12-40-11-7-25(37)39;1-3-18-15-19(36-11-10-34(2)23(38)17-36)5-6-21(18)32-25-31-16-20(26(27,28)29)24(33-25)30-8-4-9-35-12-14-39-13-7-22(35)37;1-3-17-14-18(35-12-11-33(2)21(36)16-35)6-7-20(17)31-23-30-15-19(25(26,27)28)22(32-23)29-8-4-9-34-10-5-13-38-24(34)37/h10-11,19-21H,2-9,12-18H2,1H3,(H2,33,34,35,36);5-6,14-15,18,20-21H,2-4,7-13,16-17H2,1H3,(H2,32,33,34,35);5-6,15-16H,3-4,7-14,17H2,1-2H3,(H2,30,31,32,33);6-7,14-15H,3-5,8-13,16H2,1-2H3,(H2,29,30,31,32)/t;20-,21-;;/m.0../s1
• InChIKey: CAJLQOGNPSCYFH-XCTBJJFSSA-N
• XLogP: 16.38
• TPSA: 368.35 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 31
• Rotatable Bonds: 36
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2204.49
LogP ≤ 5	16.38
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 1-[3-[[2-[2-cyclopentyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one;4-[3-[[2-[2-cyclopropyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[2-ethyl-4-(4-methyl-3-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;3-[3-[[2-[2-ethyl-4-(4-methyl-3-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one?

The IUPAC name of 1-[3-[[2-[2-cyclopentyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one;4-[3-[[2-[2-cyclopropyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[2-ethyl-4-(4-methyl-3-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;3-[3-[[2-[2-ethyl-4-(4-methyl-3-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one (CID 167547873) is 1-[3-[[2-[2-cyclopentyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one;4-[3-[[2-[2-cyclopropyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[2-ethyl-4-(4-methyl-3-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;3-[3-[[2-[2-ethyl-4-(4-methyl-3-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one.

What is the SMILES notation for 1-[3-[[2-[2-cyclopentyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one;4-[3-[[2-[2-cyclopropyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[2-ethyl-4-(4-methyl-3-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;3-[3-[[2-[2-ethyl-4-(4-methyl-3-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one?

The canonical SMILES for 1-[3-[[2-[2-cyclopentyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one;4-[3-[[2-[2-cyclopropyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[2-ethyl-4-(4-methyl-3-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;3-[3-[[2-[2-ethyl-4-(4-methyl-3-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one is CCc1cc(N2CCN(C)C(=O)C2)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCOC2=O)n1.CCc1cc(N2CCN(C)C(=O)C2)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCOCCC2=O)n1.CN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(NCCCN4CCCCC4=O)n3)c(C3CCCC3)c2)CC1.CN1C[C@@H]2C[C@H]1CN2c1ccc(Nc2ncc(C(F)(F)F)c(NCCCN3CCOCCC3=O)n2)c(C2CC2)c1.

What is the InChIKey of 1-[3-[[2-[2-cyclopentyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one;4-[3-[[2-[2-cyclopropyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[2-ethyl-4-(4-methyl-3-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;3-[3-[[2-[2-ethyl-4-(4-methyl-3-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one?

The InChIKey is CAJLQOGNPSCYFH-XCTBJJFSSA-N. The full InChI is InChI=1S/C29H40F3N7O.C28H36F3N7O2.C26H34F3N7O3.C25H32F3N7O3/c1-37-15-17-38(18-16-37)22-10-11-25(23(19-22)21-7-2-3-8-21)35-28-34-20-24(29(30,31)32)27(36-28)33-12-6-14-39-13-5-4-9-26(39)40;1-36-16-21-13-20(36)17-38(21)19-5-6-24(22(14-19)18-3-4-18)34-27-33-15-23(28(29,30)31)26(35-27)32-8-2-9-37-10-12-40-11-7-25(37)39;1-3-18-15-19(36-11-10-34(2)23(38)17-36)5-6-21(18)32-25-31-16-20(26(27,28)29)24(33-25)30-8-4-9-35-12-14-39-13-7-22(35)37;1-3-17-14-18(35-12-11-33(2)21(36)16-35)6-7-20(17)31-23-30-15-19(25(26,27)28)22(32-23)29-8-4-9-34-10-5-13-38-24(34)37/h10-11,19-21H,2-9,12-18H2,1H3,(H2,33,34,35,36);5-6,14-15,18,20-21H,2-4,7-13,16-17H2,1H3,(H2,32,33,34,35);5-6,15-16H,3-4,7-14,17H2,1-2H3,(H2,30,31,32,33);6-7,14-15H,3-5,8-13,16H2,1-2H3,(H2,29,30,31,32)/t;20-,21-;;/m.0../s1.

What are the key properties of 1-[3-[[2-[2-cyclopentyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one;4-[3-[[2-[2-cyclopropyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[2-ethyl-4-(4-methyl-3-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;3-[3-[[2-[2-ethyl-4-(4-methyl-3-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one?

1-[3-[[2-[2-cyclopentyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one;4-[3-[[2-[2-cyclopropyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[2-ethyl-4-(4-methyl-3-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;3-[3-[[2-[2-ethyl-4-(4-methyl-3-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one has a molecular weight of 2204.49 g/mol, XLogP of 16.38, 36 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[2-[2-cyclopentyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one;4-[3-[[2-[2-cyclopropyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[2-ethyl-4-(4-methyl-3-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;3-[3-[[2-[2-ethyl-4-(4-methyl-3-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 167547873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).