4-[3-[[5-chloro-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;3-[3-[[2-[2-ethyl-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;4-[3-[[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one

C102H139ClF9N29O9 — CID 167542212

About 4-[3-[[5-chloro-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;3-[3-[[2-[2-ethyl-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;4-[3-[[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one

4-[3-[[5-chloro-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;3-[3-[[2-[2-ethyl-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;4-[3-[[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one (PubChem CID 167542212) has the molecular formula C102H139ClF9N29O9 and a molecular weight of 2121.86 g/mol. Its IUPAC name is 4-[3-[[5-chloro-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;3-[3-[[2-[2-ethyl-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;4-[3-[[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one.

Molecular Properties

• Compound Name: 4-[3-[[5-chloro-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;3-[3-[[2-[2-ethyl-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;4-[3-[[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
• PubChem CID: 167542212
• Molecular Formula: C102H139ClF9N29O9
• Molecular Weight: 2121.86 g/mol
• Exact Mass: 2120.09
• IUPAC Name: 4-[3-[[5-chloro-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;3-[3-[[2-[2-ethyl-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;4-[3-[[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
• SMILES: CCc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCOCC2=O)n1.CCc1cc(N2CCN(C)CC2)ncc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCOCC2=O)n1.CCc1cc(N2CCN(C)CC2=O)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCOC2=O)n1.CN1CCN(c2ccc(Nc3ncc(Cl)c(NCCCN4CCCOCC4=O)n3)c(C3CC3)c2)CC1
• InChI: InChI=1S/C26H36ClN7O2.C26H36F3N7O2.C25H35F3N8O2.C25H32F3N7O3/c1-32-11-13-33(14-12-32)20-6-7-23(21(16-20)19-4-5-19)30-26-29-17-22(27)25(31-26)28-8-2-9-34-10-3-15-36-18-24(34)35;1-3-19-16-20(35-13-11-34(2)12-14-35)6-7-22(19)32-25-31-17-21(26(27,28)29)24(33-25)30-8-4-9-36-10-5-15-38-18-23(36)37;1-3-18-14-21(35-11-9-34(2)10-12-35)30-16-20(18)32-24-31-15-19(25(26,27)28)23(33-24)29-6-4-7-36-8-5-13-38-17-22(36)37;1-3-17-14-18(35-12-11-33(2)16-21(35)36)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/h6-7,16-17,19H,2-5,8-15,18H2,1H3,(H2,28,29,30,31);6-7,16-17H,3-5,8-15,18H2,1-2H3,(H2,30,31,32,33);14-16H,3-13,17H2,1-2H3,(H2,29,31,32,33);6-7,14-15H,3-5,8-13,16H2,1-2H3,(H2,29,30,31,32)
• InChIKey: BINIJMNOOZSDRL-UHFFFAOYSA-N
• XLogP: 13.88
• TPSA: 373.40 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 33
• Rotatable Bonds: 36
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2121.86
LogP ≤ 5	13.88
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	33

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-[[5-chloro-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;3-[3-[[2-[2-ethyl-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;4-[3-[[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?

The IUPAC name of 4-[3-[[5-chloro-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;3-[3-[[2-[2-ethyl-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;4-[3-[[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one (CID 167542212) is 4-[3-[[5-chloro-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;3-[3-[[2-[2-ethyl-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;4-[3-[[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one.

What is the SMILES notation for 4-[3-[[5-chloro-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;3-[3-[[2-[2-ethyl-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;4-[3-[[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?

The canonical SMILES for 4-[3-[[5-chloro-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;3-[3-[[2-[2-ethyl-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;4-[3-[[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one is CCc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCOCC2=O)n1.CCc1cc(N2CCN(C)CC2)ncc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCOCC2=O)n1.CCc1cc(N2CCN(C)CC2=O)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCOC2=O)n1.CN1CCN(c2ccc(Nc3ncc(Cl)c(NCCCN4CCCOCC4=O)n3)c(C3CC3)c2)CC1.

What is the InChIKey of 4-[3-[[5-chloro-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;3-[3-[[2-[2-ethyl-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;4-[3-[[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?

The InChIKey is BINIJMNOOZSDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClN7O2.C26H36F3N7O2.C25H35F3N8O2.C25H32F3N7O3/c1-32-11-13-33(14-12-32)20-6-7-23(21(16-20)19-4-5-19)30-26-29-17-22(27)25(31-26)28-8-2-9-34-10-3-15-36-18-24(34)35;1-3-19-16-20(35-13-11-34(2)12-14-35)6-7-22(19)32-25-31-17-21(26(27,28)29)24(33-25)30-8-4-9-36-10-5-15-38-18-23(36)37;1-3-18-14-21(35-11-9-34(2)10-12-35)30-16-20(18)32-24-31-15-19(25(26,27)28)23(33-24)29-6-4-7-36-8-5-13-38-17-22(36)37;1-3-17-14-18(35-12-11-33(2)16-21(35)36)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/h6-7,16-17,19H,2-5,8-15,18H2,1H3,(H2,28,29,30,31);6-7,16-17H,3-5,8-15,18H2,1-2H3,(H2,30,31,32,33);14-16H,3-13,17H2,1-2H3,(H2,29,31,32,33);6-7,14-15H,3-5,8-13,16H2,1-2H3,(H2,29,30,31,32).

What are the key properties of 4-[3-[[5-chloro-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;3-[3-[[2-[2-ethyl-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;4-[3-[[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?

4-[3-[[5-chloro-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;3-[3-[[2-[2-ethyl-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;4-[3-[[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one has a molecular weight of 2121.86 g/mol, XLogP of 13.88, 36 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[5-chloro-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;3-[3-[[2-[2-ethyl-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;4-[3-[[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one is sourced from PubChem (CID 167542212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).