(E)-3-amino-N-[4-amino-5-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperidin-4-yl]iminomethyl]-2-(2-hydroxypropan-2-yl)phenyl]-2-(5-chloropyrimidin-2-yl)prop-2-enamide;methane

C40H47ClN10O6 — CID 166536717

About (E)-3-amino-N-[4-amino-5-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperidin-4-yl]iminomethyl]-2-(2-hydroxypropan-2-yl)phenyl]-2-(5-chloropyrimidin-2-yl)prop-2-enamide;methane

(E)-3-amino-N-[4-amino-5-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperidin-4-yl]iminomethyl]-2-(2-hydroxypropan-2-yl)phenyl]-2-(5-chloropyrimidin-2-yl)prop-2-enamide;methane (PubChem CID 166536717) has the molecular formula C40H47ClN10O6 and a molecular weight of 799.33 g/mol. Its IUPAC name is (E)-3-amino-N-[4-amino-5-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperidin-4-yl]iminomethyl]-2-(2-hydroxypropan-2-yl)phenyl]-2-(5-chloropyrimidin-2-yl)prop-2-enamide;methane.

Molecular Properties

• Compound Name: (E)-3-amino-N-[4-amino-5-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperidin-4-yl]iminomethyl]-2-(2-hydroxypropan-2-yl)phenyl]-2-(5-chloropyrimidin-2-yl)prop-2-enamide;methane
• PubChem CID: 166536717
• Molecular Formula: C40H47ClN10O6
• Molecular Weight: 799.33 g/mol
• Exact Mass: 798.34
• IUPAC Name: (E)-3-amino-N-[4-amino-5-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperidin-4-yl]iminomethyl]-2-(2-hydroxypropan-2-yl)phenyl]-2-(5-chloropyrimidin-2-yl)prop-2-enamide;methane
• SMILES: C.CC(C)(O)c1cc(N)c(/C=N/C2CCN(CC3CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)CC2)cc1NC(=O)/C(=C/N)c1ncc(Cl)cn1
• InChI: InChI=1S/C39H43ClN10O6.CH4/c1-39(2,56)29-13-30(42)22(11-31(29)46-35(52)28(14-41)34-44-16-23(40)17-45-34)15-43-24-7-9-48(10-8-24)18-21-19-49(20-21)25-3-4-26-27(12-25)38(55)50(37(26)54)32-5-6-33(51)47-36(32)53;/h3-4,11-17,21,24,32,56H,5-10,18-20,41-42H2,1-2H3,(H,46,52)(H,47,51,53);1H4/b28-14+,43-15+
• InChIKey: SXKRTFXENBRVQH-AGLVMSBUSA-N
• XLogP: 2.93
• TPSA: 229.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.33
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-N-[4-amino-5-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperidin-4-yl]iminomethyl]-2-(2-hydroxypropan-2-yl)phenyl]-2-(5-chloropyrimidin-2-yl)prop-2-enamide;methane?

The IUPAC name of (E)-3-amino-N-[4-amino-5-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperidin-4-yl]iminomethyl]-2-(2-hydroxypropan-2-yl)phenyl]-2-(5-chloropyrimidin-2-yl)prop-2-enamide;methane (CID 166536717) is (E)-3-amino-N-[4-amino-5-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperidin-4-yl]iminomethyl]-2-(2-hydroxypropan-2-yl)phenyl]-2-(5-chloropyrimidin-2-yl)prop-2-enamide;methane.

What is the SMILES notation for (E)-3-amino-N-[4-amino-5-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperidin-4-yl]iminomethyl]-2-(2-hydroxypropan-2-yl)phenyl]-2-(5-chloropyrimidin-2-yl)prop-2-enamide;methane?

The canonical SMILES for (E)-3-amino-N-[4-amino-5-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperidin-4-yl]iminomethyl]-2-(2-hydroxypropan-2-yl)phenyl]-2-(5-chloropyrimidin-2-yl)prop-2-enamide;methane is C.CC(C)(O)c1cc(N)c(/C=N/C2CCN(CC3CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)CC2)cc1NC(=O)/C(=C/N)c1ncc(Cl)cn1.

What is the InChIKey of (E)-3-amino-N-[4-amino-5-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperidin-4-yl]iminomethyl]-2-(2-hydroxypropan-2-yl)phenyl]-2-(5-chloropyrimidin-2-yl)prop-2-enamide;methane?

The InChIKey is SXKRTFXENBRVQH-AGLVMSBUSA-N. The full InChI is InChI=1S/C39H43ClN10O6.CH4/c1-39(2,56)29-13-30(42)22(11-31(29)46-35(52)28(14-41)34-44-16-23(40)17-45-34)15-43-24-7-9-48(10-8-24)18-21-19-49(20-21)25-3-4-26-27(12-25)38(55)50(37(26)54)32-5-6-33(51)47-36(32)53;/h3-4,11-17,21,24,32,56H,5-10,18-20,41-42H2,1-2H3,(H,46,52)(H,47,51,53);1H4/b28-14+,43-15+;.

What are the key properties of (E)-3-amino-N-[4-amino-5-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperidin-4-yl]iminomethyl]-2-(2-hydroxypropan-2-yl)phenyl]-2-(5-chloropyrimidin-2-yl)prop-2-enamide;methane?

(E)-3-amino-N-[4-amino-5-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperidin-4-yl]iminomethyl]-2-(2-hydroxypropan-2-yl)phenyl]-2-(5-chloropyrimidin-2-yl)prop-2-enamide;methane has a molecular weight of 799.33 g/mol, XLogP of 2.93, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-amino-N-[4-amino-5-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperidin-4-yl]iminomethyl]-2-(2-hydroxypropan-2-yl)phenyl]-2-(5-chloropyrimidin-2-yl)prop-2-enamide;methane is sourced from PubChem (CID 166536717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).