4-[3-[[5-chloro-2-(2-cyclopropyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[5-chloro-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[5-chloro-2-(2-ethyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-[4-(4-ethylpiperazin-1-yl)-2-propan-2-ylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one

C102H142Cl3F3N26O10 — CID 167555489

About 4-[3-[[5-chloro-2-(2-cyclopropyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[5-chloro-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[5-chloro-2-(2-ethyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-[4-(4-ethylpiperazin-1-yl)-2-propan-2-ylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one

4-[3-[[5-chloro-2-(2-cyclopropyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[5-chloro-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[5-chloro-2-(2-ethyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-[4-(4-ethylpiperazin-1-yl)-2-propan-2-ylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one (PubChem CID 167555489) has the molecular formula C102H142Cl3F3N26O10 and a molecular weight of 2055.78 g/mol. Its IUPAC name is 4-[3-[[5-chloro-2-(2-cyclopropyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[5-chloro-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[5-chloro-2-(2-ethyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-[4-(4-ethylpiperazin-1-yl)-2-propan-2-ylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one.

Molecular Properties

• Compound Name: 4-[3-[[5-chloro-2-(2-cyclopropyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[5-chloro-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[5-chloro-2-(2-ethyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-[4-(4-ethylpiperazin-1-yl)-2-propan-2-ylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
• PubChem CID: 167555489
• Molecular Formula: C102H142Cl3F3N26O10
• Molecular Weight: 2055.78 g/mol
• Exact Mass: 2053.04
• IUPAC Name: 4-[3-[[5-chloro-2-(2-cyclopropyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[5-chloro-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[5-chloro-2-(2-ethyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-[4-(4-ethylpiperazin-1-yl)-2-propan-2-ylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
• SMILES: CCN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(NCCCN4CCCOCC4=O)n3)c(C(C)C)c2)CC1.CCc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(NCCCN2CCCOCC2=O)n1.CCc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(NCCCN2CCCOCC2=O)n1.O=C1COCCCN1CCCNc1nc(Nc2ccc(N3CCOCC3)cc2C2CC2)ncc1Cl
• InChI: InChI=1S/C28H40F3N7O2.C25H36ClN7O2.C25H33ClN6O3.C24H33ClN6O3/c1-4-36-12-14-37(15-13-36)21-7-8-24(22(17-21)20(2)3)34-27-33-18-23(28(29,30)31)26(35-27)32-9-5-10-38-11-6-16-40-19-25(38)39;1-3-19-16-20(32-13-11-31(2)12-14-32)6-7-22(19)29-25-28-17-21(26)24(30-25)27-8-4-9-33-10-5-15-35-18-23(33)34;26-21-16-28-25(30-24(21)27-7-1-8-32-9-2-12-35-17-23(32)33)29-22-6-5-19(15-20(22)18-3-4-18)31-10-13-34-14-11-31;1-2-18-15-19(30-10-13-33-14-11-30)5-6-21(18)28-24-27-16-20(25)23(29-24)26-7-3-8-31-9-4-12-34-17-22(31)32/h7-8,17-18,20H,4-6,9-16,19H2,1-3H3,(H2,32,33,34,35);6-7,16-17H,3-5,8-15,18H2,1-2H3,(H2,27,28,29,30);5-6,15-16,18H,1-4,7-14,17H2,(H2,27,28,29,30);5-6,15-16H,2-4,7-14,17H2,1H3,(H2,26,27,28,29)
• InChIKey: CYOIKKRTNYBKHU-UHFFFAOYSA-N
• XLogP: 14.76
• TPSA: 355.42 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 32
• Rotatable Bonds: 37
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2055.78
LogP ≤ 5	14.76
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-[[5-chloro-2-(2-cyclopropyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[5-chloro-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[5-chloro-2-(2-ethyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-[4-(4-ethylpiperazin-1-yl)-2-propan-2-ylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?

The IUPAC name of 4-[3-[[5-chloro-2-(2-cyclopropyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[5-chloro-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[5-chloro-2-(2-ethyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-[4-(4-ethylpiperazin-1-yl)-2-propan-2-ylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one (CID 167555489) is 4-[3-[[5-chloro-2-(2-cyclopropyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[5-chloro-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[5-chloro-2-(2-ethyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-[4-(4-ethylpiperazin-1-yl)-2-propan-2-ylanilino]-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-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[5-chloro-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[5-chloro-2-(2-ethyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-[4-(4-ethylpiperazin-1-yl)-2-propan-2-ylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?

The canonical SMILES for 4-[3-[[5-chloro-2-(2-cyclopropyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[5-chloro-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[5-chloro-2-(2-ethyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-[4-(4-ethylpiperazin-1-yl)-2-propan-2-ylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one is CCN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(NCCCN4CCCOCC4=O)n3)c(C(C)C)c2)CC1.CCc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(NCCCN2CCCOCC2=O)n1.CCc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(NCCCN2CCCOCC2=O)n1.O=C1COCCCN1CCCNc1nc(Nc2ccc(N3CCOCC3)cc2C2CC2)ncc1Cl.

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

The InChIKey is CYOIKKRTNYBKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40F3N7O2.C25H36ClN7O2.C25H33ClN6O3.C24H33ClN6O3/c1-4-36-12-14-37(15-13-36)21-7-8-24(22(17-21)20(2)3)34-27-33-18-23(28(29,30)31)26(35-27)32-9-5-10-38-11-6-16-40-19-25(38)39;1-3-19-16-20(32-13-11-31(2)12-14-32)6-7-22(19)29-25-28-17-21(26)24(30-25)27-8-4-9-33-10-5-15-35-18-23(33)34;26-21-16-28-25(30-24(21)27-7-1-8-32-9-2-12-35-17-23(32)33)29-22-6-5-19(15-20(22)18-3-4-18)31-10-13-34-14-11-31;1-2-18-15-19(30-10-13-33-14-11-30)5-6-21(18)28-24-27-16-20(25)23(29-24)26-7-3-8-31-9-4-12-34-17-22(31)32/h7-8,17-18,20H,4-6,9-16,19H2,1-3H3,(H2,32,33,34,35);6-7,16-17H,3-5,8-15,18H2,1-2H3,(H2,27,28,29,30);5-6,15-16,18H,1-4,7-14,17H2,(H2,27,28,29,30);5-6,15-16H,2-4,7-14,17H2,1H3,(H2,26,27,28,29).

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

4-[3-[[5-chloro-2-(2-cyclopropyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[5-chloro-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[5-chloro-2-(2-ethyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-[4-(4-ethylpiperazin-1-yl)-2-propan-2-ylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one has a molecular weight of 2055.78 g/mol, XLogP of 14.76, 37 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[5-chloro-2-(2-cyclopropyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[5-chloro-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[5-chloro-2-(2-ethyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-[4-(4-ethylpiperazin-1-yl)-2-propan-2-ylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one is sourced from PubChem (CID 167555489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).