(Z)-N'-[4-[7-[7-[4-(hydroxymethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-1H-indol-3-yl]-5-methylpyrimidin-2-yl]-3-(methylamino)but-2-enimidamide

C33H31N7O2 — CID 170715239

About (Z)-N'-[4-[7-[7-[4-(hydroxymethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-1H-indol-3-yl]-5-methylpyrimidin-2-yl]-3-(methylamino)but-2-enimidamide

(Z)-N'-[4-[7-[7-[4-(hydroxymethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-1H-indol-3-yl]-5-methylpyrimidin-2-yl]-3-(methylamino)but-2-enimidamide (PubChem CID 170715239) has the molecular formula C33H31N7O2 and a molecular weight of 557.66 g/mol. Its IUPAC name is (Z)-N'-[4-[7-[7-[4-(hydroxymethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-1H-indol-3-yl]-5-methylpyrimidin-2-yl]-3-(methylamino)but-2-enimidamide.

Molecular Properties

• Compound Name: (Z)-N'-[4-[7-[7-[4-(hydroxymethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-1H-indol-3-yl]-5-methylpyrimidin-2-yl]-3-(methylamino)but-2-enimidamide
• PubChem CID: 170715239
• Molecular Formula: C33H31N7O2
• Molecular Weight: 557.66 g/mol
• Exact Mass: 557.25
• IUPAC Name: (Z)-N'-[4-[7-[7-[4-(hydroxymethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-1H-indol-3-yl]-5-methylpyrimidin-2-yl]-3-(methylamino)but-2-enimidamide
• SMILES: CN/C(C)=C\C(N)=N/c1ncc(C)c(-c2c[nH]c3c(N4Cc5c(cccc5-c5ccc(CO)cc5)C4=O)cccc23)n1
• InChI: InChI=1S/C33H31N7O2/c1-19-15-37-33(38-29(34)14-20(2)35-3)39-30(19)26-16-36-31-24(26)7-5-9-28(31)40-17-27-23(6-4-8-25(27)32(40)42)22-12-10-21(18-41)11-13-22/h4-16,35-36,41H,17-18H2,1-3H3,(H2,34,37,38,39)/b20-14-
• InChIKey: DBBLJFGFESPFPK-ZHZULCJRSA-N
• XLogP: 5.36
• TPSA: 132.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.66
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N'-[4-[7-[7-[4-(hydroxymethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-1H-indol-3-yl]-5-methylpyrimidin-2-yl]-3-(methylamino)but-2-enimidamide?

The IUPAC name of (Z)-N'-[4-[7-[7-[4-(hydroxymethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-1H-indol-3-yl]-5-methylpyrimidin-2-yl]-3-(methylamino)but-2-enimidamide (CID 170715239) is (Z)-N'-[4-[7-[7-[4-(hydroxymethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-1H-indol-3-yl]-5-methylpyrimidin-2-yl]-3-(methylamino)but-2-enimidamide.

What is the SMILES notation for (Z)-N'-[4-[7-[7-[4-(hydroxymethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-1H-indol-3-yl]-5-methylpyrimidin-2-yl]-3-(methylamino)but-2-enimidamide?

The canonical SMILES for (Z)-N'-[4-[7-[7-[4-(hydroxymethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-1H-indol-3-yl]-5-methylpyrimidin-2-yl]-3-(methylamino)but-2-enimidamide is CN/C(C)=C\C(N)=N/c1ncc(C)c(-c2c[nH]c3c(N4Cc5c(cccc5-c5ccc(CO)cc5)C4=O)cccc23)n1.

What is the InChIKey of (Z)-N'-[4-[7-[7-[4-(hydroxymethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-1H-indol-3-yl]-5-methylpyrimidin-2-yl]-3-(methylamino)but-2-enimidamide?

The InChIKey is DBBLJFGFESPFPK-ZHZULCJRSA-N. The full InChI is InChI=1S/C33H31N7O2/c1-19-15-37-33(38-29(34)14-20(2)35-3)39-30(19)26-16-36-31-24(26)7-5-9-28(31)40-17-27-23(6-4-8-25(27)32(40)42)22-12-10-21(18-41)11-13-22/h4-16,35-36,41H,17-18H2,1-3H3,(H2,34,37,38,39)/b20-14-.

What are the key properties of (Z)-N'-[4-[7-[7-[4-(hydroxymethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-1H-indol-3-yl]-5-methylpyrimidin-2-yl]-3-(methylamino)but-2-enimidamide?

(Z)-N'-[4-[7-[7-[4-(hydroxymethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-1H-indol-3-yl]-5-methylpyrimidin-2-yl]-3-(methylamino)but-2-enimidamide has a molecular weight of 557.66 g/mol, XLogP of 5.36, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N'-[4-[7-[7-[4-(hydroxymethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-1H-indol-3-yl]-5-methylpyrimidin-2-yl]-3-(methylamino)but-2-enimidamide is sourced from PubChem (CID 170715239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).