4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-(2-cyclopropyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;3-[3-[[2-[2-ethyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;4-[3-[[2-(2-ethyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one

C105H138F12N26O10 — CID 167688527

About 4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-(2-cyclopropyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;3-[3-[[2-[2-ethyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;4-[3-[[2-(2-ethyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one

4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-(2-cyclopropyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;3-[3-[[2-[2-ethyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;4-[3-[[2-(2-ethyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (PubChem CID 167688527) has the molecular formula C105H138F12N26O10 and a molecular weight of 2152.41 g/mol. Its IUPAC name is 4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-(2-cyclopropyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;3-[3-[[2-[2-ethyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;4-[3-[[2-(2-ethyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one.

Molecular Properties

• Compound Name: 4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-(2-cyclopropyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;3-[3-[[2-[2-ethyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;4-[3-[[2-(2-ethyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
• PubChem CID: 167688527
• Molecular Formula: C105H138F12N26O10
• Molecular Weight: 2152.41 g/mol
• Exact Mass: 2151.09
• IUPAC Name: 4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-(2-cyclopropyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;3-[3-[[2-[2-ethyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;4-[3-[[2-(2-ethyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
• SMILES: CCc1cc(N2CC3CCC(C2)N3C)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCOC2=O)n1.CCc1cc(N2CCOCC2)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCOCCC2=O)n1.CN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(NCCCN4CCOCCC4=O)n3)c(C3CC3)c2)CC1.O=C1CCOCCN1CCCNc1nc(Nc2ccc(N3CCOCC3)cc2C2CC2)ncc1C(F)(F)F
• InChI: InChI=1S/2C27H36F3N7O2.C26H33F3N6O3.C25H33F3N6O3/c1-35-10-12-36(13-11-35)20-5-6-23(21(17-20)19-3-4-19)33-26-32-18-22(27(28,29)30)25(34-26)31-8-2-9-37-14-16-39-15-7-24(37)38;1-3-18-14-19(37-16-20-6-7-21(17-37)35(20)2)8-9-23(18)33-25-32-15-22(27(28,29)30)24(34-25)31-10-4-11-36-12-5-13-39-26(36)38;27-26(28,29)21-17-31-25(33-24(21)30-7-1-8-35-11-15-37-12-6-23(35)36)32-22-5-4-19(16-20(22)18-2-3-18)34-9-13-38-14-10-34;1-2-18-16-19(33-9-13-37-14-10-33)4-5-21(18)31-24-30-17-20(25(26,27)28)23(32-24)29-7-3-8-34-11-15-36-12-6-22(34)35/h5-6,17-19H,2-4,7-16H2,1H3,(H2,31,32,33,34);8-9,14-15,20-21H,3-7,10-13,16-17H2,1-2H3,(H2,31,32,33,34);4-5,16-18H,1-3,6-15H2,(H2,30,31,32,33);4-5,16-17H,2-3,6-15H2,1H3,(H2,29,30,31,32)
• InChIKey: WOQHULSRFVBGOT-UHFFFAOYSA-N
• XLogP: 16.34
• TPSA: 355.42 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 32
• Rotatable Bonds: 36
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2152.41
LogP ≤ 5	16.34
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	32

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-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-(2-cyclopropyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;3-[3-[[2-[2-ethyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;4-[3-[[2-(2-ethyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?

The IUPAC name of 4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-(2-cyclopropyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;3-[3-[[2-[2-ethyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;4-[3-[[2-(2-ethyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (CID 167688527) is 4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-(2-cyclopropyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;3-[3-[[2-[2-ethyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;4-[3-[[2-(2-ethyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one.

What is the SMILES notation for 4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-(2-cyclopropyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;3-[3-[[2-[2-ethyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;4-[3-[[2-(2-ethyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?

The canonical SMILES for 4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-(2-cyclopropyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;3-[3-[[2-[2-ethyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;4-[3-[[2-(2-ethyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is CCc1cc(N2CC3CCC(C2)N3C)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCOC2=O)n1.CCc1cc(N2CCOCC2)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCOCCC2=O)n1.CN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(NCCCN4CCOCCC4=O)n3)c(C3CC3)c2)CC1.O=C1CCOCCN1CCCNc1nc(Nc2ccc(N3CCOCC3)cc2C2CC2)ncc1C(F)(F)F.

What is the InChIKey of 4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-(2-cyclopropyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;3-[3-[[2-[2-ethyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;4-[3-[[2-(2-ethyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?

The InChIKey is WOQHULSRFVBGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H36F3N7O2.C26H33F3N6O3.C25H33F3N6O3/c1-35-10-12-36(13-11-35)20-5-6-23(21(17-20)19-3-4-19)33-26-32-18-22(27(28,29)30)25(34-26)31-8-2-9-37-14-16-39-15-7-24(37)38;1-3-18-14-19(37-16-20-6-7-21(17-37)35(20)2)8-9-23(18)33-25-32-15-22(27(28,29)30)24(34-25)31-10-4-11-36-12-5-13-39-26(36)38;27-26(28,29)21-17-31-25(33-24(21)30-7-1-8-35-11-15-37-12-6-23(35)36)32-22-5-4-19(16-20(22)18-2-3-18)34-9-13-38-14-10-34;1-2-18-16-19(33-9-13-37-14-10-33)4-5-21(18)31-24-30-17-20(25(26,27)28)23(32-24)29-7-3-8-34-11-15-36-12-6-22(34)35/h5-6,17-19H,2-4,7-16H2,1H3,(H2,31,32,33,34);8-9,14-15,20-21H,3-7,10-13,16-17H2,1-2H3,(H2,31,32,33,34);4-5,16-18H,1-3,6-15H2,(H2,30,31,32,33);4-5,16-17H,2-3,6-15H2,1H3,(H2,29,30,31,32).

What are the key properties of 4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-(2-cyclopropyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;3-[3-[[2-[2-ethyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;4-[3-[[2-(2-ethyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?

4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-(2-cyclopropyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;3-[3-[[2-[2-ethyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;4-[3-[[2-(2-ethyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one has a molecular weight of 2152.41 g/mol, XLogP of 16.34, 36 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-(2-cyclopropyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;3-[3-[[2-[2-ethyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;4-[3-[[2-(2-ethyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is sourced from PubChem (CID 167688527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).