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

C99H134ClF9N28O7 — CID 167590034

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

4-[3-[[5-chloro-2-(2-cyclopropyl-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one;1-[3-[[2-[[4-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one;1-[3-[[2-[(4-methyl-6-morpholin-4-yl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one (PubChem CID 167590034) has the molecular formula C99H134ClF9N28O7 and a molecular weight of 2034.78 g/mol. Its IUPAC name is 4-[3-[[5-chloro-2-(2-cyclopropyl-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one;1-[3-[[2-[[4-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one;1-[3-[[2-[(4-methyl-6-morpholin-4-yl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one.

Molecular Properties

• Compound Name: 4-[3-[[5-chloro-2-(2-cyclopropyl-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one;1-[3-[[2-[[4-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one;1-[3-[[2-[(4-methyl-6-morpholin-4-yl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
• PubChem CID: 167590034
• Molecular Formula: C99H134ClF9N28O7
• Molecular Weight: 2034.78 g/mol
• Exact Mass: 2033.05
• IUPAC Name: 4-[3-[[5-chloro-2-(2-cyclopropyl-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one;1-[3-[[2-[[4-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one;1-[3-[[2-[(4-methyl-6-morpholin-4-yl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
• SMILES: CCc1cc(N2CCN(C)CC2)ccc1Nc1cc(NCCCN2CCOCCC2=O)c(C(F)(F)F)cn1.Cc1cc(N2CCN(C)CC2)ncc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCCC2=O)n1.Cc1cc(N2CCOCC2)ncc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCCC2=O)n1.O=C1CCOCCN1CCCNc1nc(Nc2ccc(N3CCNCC3)cc2C2CC2)ncc1Cl
• InChI: InChI=1S/C27H37F3N6O2.C25H34ClN7O2.C24H33F3N8O.C23H30F3N7O2/c1-3-20-17-21(35-12-10-34(2)11-13-35)5-6-23(20)33-25-18-24(22(19-32-25)27(28,29)30)31-8-4-9-36-14-16-38-15-7-26(36)37;26-21-17-29-25(31-24(21)28-7-1-10-33-13-15-35-14-6-23(33)34)30-22-5-4-19(16-20(22)18-2-3-18)32-11-8-27-9-12-32;1-17-14-20(34-12-10-33(2)11-13-34)29-16-19(17)31-23-30-15-18(24(25,26)27)22(32-23)28-7-5-9-35-8-4-3-6-21(35)36;1-16-13-19(32-9-11-35-12-10-32)28-15-18(16)30-22-29-14-17(23(24,25)26)21(31-22)27-6-4-8-33-7-3-2-5-20(33)34/h5-6,17-19H,3-4,7-16H2,1-2H3,(H2,31,32,33);4-5,16-18,27H,1-3,6-15H2,(H2,28,29,30,31);14-16H,3-13H2,1-2H3,(H2,28,30,31,32);13-15H,2-12H2,1H3,(H2,27,29,30,31)
• InChIKey: IHUBJZZPLJWDSN-UHFFFAOYSA-N
• XLogP: 14.52
• TPSA: 352.65 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 31
• Rotatable Bonds: 34
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2034.78
LogP ≤ 5	14.52
H-Bond Donors ≤ 5	9
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-[[5-chloro-2-(2-cyclopropyl-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one;1-[3-[[2-[[4-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one;1-[3-[[2-[(4-methyl-6-morpholin-4-yl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one?

The IUPAC name of 4-[3-[[5-chloro-2-(2-cyclopropyl-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one;1-[3-[[2-[[4-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one;1-[3-[[2-[(4-methyl-6-morpholin-4-yl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one (CID 167590034) is 4-[3-[[5-chloro-2-(2-cyclopropyl-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one;1-[3-[[2-[[4-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one;1-[3-[[2-[(4-methyl-6-morpholin-4-yl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one.

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

The canonical SMILES for 4-[3-[[5-chloro-2-(2-cyclopropyl-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one;1-[3-[[2-[[4-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one;1-[3-[[2-[(4-methyl-6-morpholin-4-yl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one is CCc1cc(N2CCN(C)CC2)ccc1Nc1cc(NCCCN2CCOCCC2=O)c(C(F)(F)F)cn1.Cc1cc(N2CCN(C)CC2)ncc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCCC2=O)n1.Cc1cc(N2CCOCC2)ncc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCCC2=O)n1.O=C1CCOCCN1CCCNc1nc(Nc2ccc(N3CCNCC3)cc2C2CC2)ncc1Cl.

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

The InChIKey is IHUBJZZPLJWDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F3N6O2.C25H34ClN7O2.C24H33F3N8O.C23H30F3N7O2/c1-3-20-17-21(35-12-10-34(2)11-13-35)5-6-23(20)33-25-18-24(22(19-32-25)27(28,29)30)31-8-4-9-36-14-16-38-15-7-26(36)37;26-21-17-29-25(31-24(21)28-7-1-10-33-13-15-35-14-6-23(33)34)30-22-5-4-19(16-20(22)18-2-3-18)32-11-8-27-9-12-32;1-17-14-20(34-12-10-33(2)11-13-34)29-16-19(17)31-23-30-15-18(24(25,26)27)22(32-23)28-7-5-9-35-8-4-3-6-21(35)36;1-16-13-19(32-9-11-35-12-10-32)28-15-18(16)30-22-29-14-17(23(24,25)26)21(31-22)27-6-4-8-33-7-3-2-5-20(33)34/h5-6,17-19H,3-4,7-16H2,1-2H3,(H2,31,32,33);4-5,16-18,27H,1-3,6-15H2,(H2,28,29,30,31);14-16H,3-13H2,1-2H3,(H2,28,30,31,32);13-15H,2-12H2,1H3,(H2,27,29,30,31).

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

4-[3-[[5-chloro-2-(2-cyclopropyl-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one;1-[3-[[2-[[4-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one;1-[3-[[2-[(4-methyl-6-morpholin-4-yl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one has a molecular weight of 2034.78 g/mol, XLogP of 14.52, 34 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[5-chloro-2-(2-cyclopropyl-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one;1-[3-[[2-[[4-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one;1-[3-[[2-[(4-methyl-6-morpholin-4-yl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one is sourced from PubChem (CID 167590034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).