1-[3-[[5-bromo-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]piperidin-2-one;1-[3-[[5-chloro-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]piperidin-2-one;1-[3-[[2-[4-(4-ethylpiperazin-1-yl)-2-propan-2-ylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one;3-[3-[[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one

C104H144BrClF6N28O5 — CID 167669268

About 1-[3-[[5-bromo-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]piperidin-2-one;1-[3-[[5-chloro-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]piperidin-2-one;1-[3-[[2-[4-(4-ethylpiperazin-1-yl)-2-propan-2-ylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one;3-[3-[[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one

1-[3-[[5-bromo-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]piperidin-2-one;1-[3-[[5-chloro-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]piperidin-2-one;1-[3-[[2-[4-(4-ethylpiperazin-1-yl)-2-propan-2-ylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one;3-[3-[[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one (PubChem CID 167669268) has the molecular formula C104H144BrClF6N28O5 and a molecular weight of 2095.83 g/mol. Its IUPAC name is 1-[3-[[5-bromo-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]piperidin-2-one;1-[3-[[5-chloro-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]piperidin-2-one;1-[3-[[2-[4-(4-ethylpiperazin-1-yl)-2-propan-2-ylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one;3-[3-[[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one.

Molecular Properties

• Compound Name: 1-[3-[[5-bromo-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]piperidin-2-one;1-[3-[[5-chloro-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]piperidin-2-one;1-[3-[[2-[4-(4-ethylpiperazin-1-yl)-2-propan-2-ylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one;3-[3-[[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
• PubChem CID: 167669268
• Molecular Formula: C104H144BrClF6N28O5
• Molecular Weight: 2095.83 g/mol
• Exact Mass: 2093.07
• IUPAC Name: 1-[3-[[5-bromo-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]piperidin-2-one;1-[3-[[5-chloro-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]piperidin-2-one;1-[3-[[2-[4-(4-ethylpiperazin-1-yl)-2-propan-2-ylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one;3-[3-[[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
• SMILES: CCN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(NCCCN4CCCCC4=O)n3)c(C(C)C)c2)CC1.CN1CCN(c2ccc(Nc3ncc(Br)c(NCCCN4CCCCC4=O)n3)c(C3CC3)c2)CC1.CN1CCN(c2ccc(Nc3ncc(Cl)c(NCCCN4CCCCC4=O)n3)c(C3CC3)c2)CC1.Cc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCOC2=O)n1
• InChI: InChI=1S/C28H40F3N7O.C26H36BrN7O.C26H36ClN7O.C24H32F3N7O2/c1-4-36-14-16-37(17-15-36)21-9-10-24(22(18-21)20(2)3)34-27-33-19-23(28(29,30)31)26(35-27)32-11-7-13-38-12-6-5-8-25(38)39;2*1-32-13-15-33(16-14-32)20-8-9-23(21(17-20)19-6-7-19)30-26-29-18-22(27)25(31-26)28-10-4-12-34-11-3-2-5-24(34)35;1-17-15-18(33-12-10-32(2)11-13-33)5-6-20(17)30-22-29-16-19(24(25,26)27)21(31-22)28-7-3-8-34-9-4-14-36-23(34)35/h9-10,18-20H,4-8,11-17H2,1-3H3,(H2,32,33,34,35);2*8-9,17-19H,2-7,10-16H2,1H3,(H2,28,29,30,31);5-6,15-16H,3-4,7-14H2,1-2H3,(H2,28,29,30,31)
• InChIKey: TWDONOZQNWXUIX-UHFFFAOYSA-N
• XLogP: 18.01
• TPSA: 315.75 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 36
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2095.83
LogP ≤ 5	18.01
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	29

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-[[5-bromo-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]piperidin-2-one;1-[3-[[5-chloro-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]piperidin-2-one;1-[3-[[2-[4-(4-ethylpiperazin-1-yl)-2-propan-2-ylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one;3-[3-[[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one?

The IUPAC name of 1-[3-[[5-bromo-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]piperidin-2-one;1-[3-[[5-chloro-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]piperidin-2-one;1-[3-[[2-[4-(4-ethylpiperazin-1-yl)-2-propan-2-ylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one;3-[3-[[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one (CID 167669268) is 1-[3-[[5-bromo-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]piperidin-2-one;1-[3-[[5-chloro-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]piperidin-2-one;1-[3-[[2-[4-(4-ethylpiperazin-1-yl)-2-propan-2-ylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one;3-[3-[[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one.

What is the SMILES notation for 1-[3-[[5-bromo-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]piperidin-2-one;1-[3-[[5-chloro-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]piperidin-2-one;1-[3-[[2-[4-(4-ethylpiperazin-1-yl)-2-propan-2-ylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one;3-[3-[[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one?

The canonical SMILES for 1-[3-[[5-bromo-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]piperidin-2-one;1-[3-[[5-chloro-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]piperidin-2-one;1-[3-[[2-[4-(4-ethylpiperazin-1-yl)-2-propan-2-ylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one;3-[3-[[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one is CCN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(NCCCN4CCCCC4=O)n3)c(C(C)C)c2)CC1.CN1CCN(c2ccc(Nc3ncc(Br)c(NCCCN4CCCCC4=O)n3)c(C3CC3)c2)CC1.CN1CCN(c2ccc(Nc3ncc(Cl)c(NCCCN4CCCCC4=O)n3)c(C3CC3)c2)CC1.Cc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCOC2=O)n1.

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

The InChIKey is TWDONOZQNWXUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40F3N7O.C26H36BrN7O.C26H36ClN7O.C24H32F3N7O2/c1-4-36-14-16-37(17-15-36)21-9-10-24(22(18-21)20(2)3)34-27-33-19-23(28(29,30)31)26(35-27)32-11-7-13-38-12-6-5-8-25(38)39;2*1-32-13-15-33(16-14-32)20-8-9-23(21(17-20)19-6-7-19)30-26-29-18-22(27)25(31-26)28-10-4-12-34-11-3-2-5-24(34)35;1-17-15-18(33-12-10-32(2)11-13-33)5-6-20(17)30-22-29-16-19(24(25,26)27)21(31-22)28-7-3-8-34-9-4-14-36-23(34)35/h9-10,18-20H,4-8,11-17H2,1-3H3,(H2,32,33,34,35);2*8-9,17-19H,2-7,10-16H2,1H3,(H2,28,29,30,31);5-6,15-16H,3-4,7-14H2,1-2H3,(H2,28,29,30,31).

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

1-[3-[[5-bromo-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]piperidin-2-one;1-[3-[[5-chloro-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]piperidin-2-one;1-[3-[[2-[4-(4-ethylpiperazin-1-yl)-2-propan-2-ylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one;3-[3-[[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one has a molecular weight of 2095.83 g/mol, XLogP of 18.01, 36 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[5-bromo-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]piperidin-2-one;1-[3-[[5-chloro-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]piperidin-2-one;1-[3-[[2-[4-(4-ethylpiperazin-1-yl)-2-propan-2-ylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one;3-[3-[[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 167669268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).