3-[3-[[2-[2-chloro-4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;3-[3-[[2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one

C48H60Cl2F6N14O4 — CID 170309150

About 3-[3-[[2-[2-chloro-4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;3-[3-[[2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one

3-[3-[[2-[2-chloro-4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;3-[3-[[2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one (PubChem CID 170309150) has the molecular formula C48H60Cl2F6N14O4 and a molecular weight of 1082.00 g/mol. Its IUPAC name is 3-[3-[[2-[2-chloro-4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;3-[3-[[2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one.

Molecular Properties

• Compound Name: 3-[3-[[2-[2-chloro-4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;3-[3-[[2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
• PubChem CID: 170309150
• Molecular Formula: C48H60Cl2F6N14O4
• Molecular Weight: 1082.00 g/mol
• Exact Mass: 1080.42
• IUPAC Name: 3-[3-[[2-[2-chloro-4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;3-[3-[[2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
• SMILES: CN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(NCCCN4CCCOC4=O)n3)c(Cl)c2)CC1.CN1[C@@H]2CC[C@H]1CN(c1ccc(Nc3ncc(C(F)(F)F)c(NCCCN4CCCOC4=O)n3)c(Cl)c1)C2
• InChI: InChI=1S/C25H31ClF3N7O2.C23H29ClF3N7O2/c1-34-17-4-5-18(34)15-36(14-17)16-6-7-21(20(26)12-16)32-23-31-13-19(25(27,28)29)22(33-23)30-8-2-9-35-10-3-11-38-24(35)37;1-32-9-11-33(12-10-32)16-4-5-19(18(24)14-16)30-21-29-15-17(23(25,26)27)20(31-21)28-6-2-7-34-8-3-13-36-22(34)35/h6-7,12-13,17-18H,2-5,8-11,14-15H2,1H3,(H2,30,31,32,33);4-5,14-15H,2-3,6-13H2,1H3,(H2,28,29,30,31)/t17-,18+
• InChIKey: NUKNMTAOTZTUSP-GNXQHMNLSA-N
• XLogP: 9.11
• TPSA: 171.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1082.00
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-[2-chloro-4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;3-[3-[[2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one?

The IUPAC name of 3-[3-[[2-[2-chloro-4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;3-[3-[[2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one (CID 170309150) is 3-[3-[[2-[2-chloro-4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;3-[3-[[2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one.

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

The canonical SMILES for 3-[3-[[2-[2-chloro-4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;3-[3-[[2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one is CN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(NCCCN4CCCOC4=O)n3)c(Cl)c2)CC1.CN1[C@@H]2CC[C@H]1CN(c1ccc(Nc3ncc(C(F)(F)F)c(NCCCN4CCCOC4=O)n3)c(Cl)c1)C2.

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

The InChIKey is NUKNMTAOTZTUSP-GNXQHMNLSA-N. The full InChI is InChI=1S/C25H31ClF3N7O2.C23H29ClF3N7O2/c1-34-17-4-5-18(34)15-36(14-17)16-6-7-21(20(26)12-16)32-23-31-13-19(25(27,28)29)22(33-23)30-8-2-9-35-10-3-11-38-24(35)37;1-32-9-11-33(12-10-32)16-4-5-19(18(24)14-16)30-21-29-15-17(23(25,26)27)20(31-21)28-6-2-7-34-8-3-13-36-22(34)35/h6-7,12-13,17-18H,2-5,8-11,14-15H2,1H3,(H2,30,31,32,33);4-5,14-15H,2-3,6-13H2,1H3,(H2,28,29,30,31)/t17-,18+;.

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

3-[3-[[2-[2-chloro-4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;3-[3-[[2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one has a molecular weight of 1082.00 g/mol, XLogP of 9.11, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[2-[2-chloro-4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;3-[3-[[2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 170309150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).