3-[3-[[5-cyclopropyl-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one;(3S)-1-[3-ethyl-4-[[4-[3-(2-oxopiperidin-1-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-3-carbonitrile;3-[3-[[2-(2-ethyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one

C103H137F9N28O7 — CID 167623941

About 3-[3-[[5-cyclopropyl-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one;(3S)-1-[3-ethyl-4-[[4-[3-(2-oxopiperidin-1-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-3-carbonitrile;3-[3-[[2-(2-ethyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one

3-[3-[[5-cyclopropyl-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one;(3S)-1-[3-ethyl-4-[[4-[3-(2-oxopiperidin-1-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-3-carbonitrile;3-[3-[[2-(2-ethyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one (PubChem CID 167623941) has the molecular formula C103H137F9N28O7 and a molecular weight of 2050.40 g/mol. Its IUPAC name is 3-[3-[[5-cyclopropyl-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one;(3S)-1-[3-ethyl-4-[[4-[3-(2-oxopiperidin-1-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-3-carbonitrile;3-[3-[[2-(2-ethyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one.

Molecular Properties

• Compound Name: 3-[3-[[5-cyclopropyl-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one;(3S)-1-[3-ethyl-4-[[4-[3-(2-oxopiperidin-1-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-3-carbonitrile;3-[3-[[2-(2-ethyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
• PubChem CID: 167623941
• Molecular Formula: C103H137F9N28O7
• Molecular Weight: 2050.40 g/mol
• Exact Mass: 2049.11
• IUPAC Name: 3-[3-[[5-cyclopropyl-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one;(3S)-1-[3-ethyl-4-[[4-[3-(2-oxopiperidin-1-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-3-carbonitrile;3-[3-[[2-(2-ethyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
• SMILES: CCc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C2CC2)c(NCCCN2CCCOC2=O)n1.CCc1cc(N2CCNCC2)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCOC2=O)n1.CCc1cc(N2CC[C@H](C#N)C2)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCCC2=O)n1.CN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(NCCCN4CCOCC4=O)n3)c(C3CC3)c2)CC1
• InChI: InChI=1S/C27H39N7O2.C26H34F3N7O2.C26H32F3N7O.C24H32F3N7O2/c1-3-20-18-22(33-15-13-32(2)14-16-33)8-9-24(20)30-26-29-19-23(21-6-7-21)25(31-26)28-10-4-11-34-12-5-17-36-27(34)35;1-34-9-11-35(12-10-34)19-5-6-22(20(15-19)18-3-4-18)32-25-31-16-21(26(27,28)29)24(33-25)30-7-2-8-36-13-14-38-17-23(36)37;1-2-19-14-20(36-13-9-18(15-30)17-36)7-8-22(19)33-25-32-16-21(26(27,28)29)24(34-25)31-10-5-12-35-11-4-3-6-23(35)37;1-2-17-15-18(33-12-8-28-9-13-33)5-6-20(17)31-22-30-16-19(24(25,26)27)21(32-22)29-7-3-10-34-11-4-14-36-23(34)35/h8-9,18-19,21H,3-7,10-17H2,1-2H3,(H2,28,29,30,31);5-6,15-16,18H,2-4,7-14,17H2,1H3,(H2,30,31,32,33);7-8,14,16,18H,2-6,9-13,17H2,1H3,(H2,31,32,33,34);5-6,15-16,28H,2-4,7-14H2,1H3,(H2,29,30,31,32)/t;;18-;/m..1./s1
• InChIKey: MVBOGCVVCAAOBU-WGLOWRSCSA-N
• XLogP: 16.41
• TPSA: 363.55 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 31
• Rotatable Bonds: 37
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2050.40
LogP ≤ 5	16.41
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 3-[3-[[5-cyclopropyl-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one;(3S)-1-[3-ethyl-4-[[4-[3-(2-oxopiperidin-1-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-3-carbonitrile;3-[3-[[2-(2-ethyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one?

The IUPAC name of 3-[3-[[5-cyclopropyl-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one;(3S)-1-[3-ethyl-4-[[4-[3-(2-oxopiperidin-1-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-3-carbonitrile;3-[3-[[2-(2-ethyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one (CID 167623941) is 3-[3-[[5-cyclopropyl-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one;(3S)-1-[3-ethyl-4-[[4-[3-(2-oxopiperidin-1-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-3-carbonitrile;3-[3-[[2-(2-ethyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one.

What is the SMILES notation for 3-[3-[[5-cyclopropyl-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one;(3S)-1-[3-ethyl-4-[[4-[3-(2-oxopiperidin-1-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-3-carbonitrile;3-[3-[[2-(2-ethyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one?

The canonical SMILES for 3-[3-[[5-cyclopropyl-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one;(3S)-1-[3-ethyl-4-[[4-[3-(2-oxopiperidin-1-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-3-carbonitrile;3-[3-[[2-(2-ethyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one is CCc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C2CC2)c(NCCCN2CCCOC2=O)n1.CCc1cc(N2CCNCC2)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCOC2=O)n1.CCc1cc(N2CC[C@H](C#N)C2)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCCC2=O)n1.CN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(NCCCN4CCOCC4=O)n3)c(C3CC3)c2)CC1.

What is the InChIKey of 3-[3-[[5-cyclopropyl-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one;(3S)-1-[3-ethyl-4-[[4-[3-(2-oxopiperidin-1-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-3-carbonitrile;3-[3-[[2-(2-ethyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one?

The InChIKey is MVBOGCVVCAAOBU-WGLOWRSCSA-N. The full InChI is InChI=1S/C27H39N7O2.C26H34F3N7O2.C26H32F3N7O.C24H32F3N7O2/c1-3-20-18-22(33-15-13-32(2)14-16-33)8-9-24(20)30-26-29-19-23(21-6-7-21)25(31-26)28-10-4-11-34-12-5-17-36-27(34)35;1-34-9-11-35(12-10-34)19-5-6-22(20(15-19)18-3-4-18)32-25-31-16-21(26(27,28)29)24(33-25)30-7-2-8-36-13-14-38-17-23(36)37;1-2-19-14-20(36-13-9-18(15-30)17-36)7-8-22(19)33-25-32-16-21(26(27,28)29)24(34-25)31-10-5-12-35-11-4-3-6-23(35)37;1-2-17-15-18(33-12-8-28-9-13-33)5-6-20(17)31-22-30-16-19(24(25,26)27)21(32-22)29-7-3-10-34-11-4-14-36-23(34)35/h8-9,18-19,21H,3-7,10-17H2,1-2H3,(H2,28,29,30,31);5-6,15-16,18H,2-4,7-14,17H2,1H3,(H2,30,31,32,33);7-8,14,16,18H,2-6,9-13,17H2,1H3,(H2,31,32,33,34);5-6,15-16,28H,2-4,7-14H2,1H3,(H2,29,30,31,32)/t;;18-;/m..1./s1.

What are the key properties of 3-[3-[[5-cyclopropyl-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one;(3S)-1-[3-ethyl-4-[[4-[3-(2-oxopiperidin-1-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-3-carbonitrile;3-[3-[[2-(2-ethyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one?

3-[3-[[5-cyclopropyl-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one;(3S)-1-[3-ethyl-4-[[4-[3-(2-oxopiperidin-1-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-3-carbonitrile;3-[3-[[2-(2-ethyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one has a molecular weight of 2050.40 g/mol, XLogP of 16.41, 37 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[5-cyclopropyl-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one;(3S)-1-[3-ethyl-4-[[4-[3-(2-oxopiperidin-1-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-3-carbonitrile;3-[3-[[2-(2-ethyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 167623941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).