N-[2-[[acetyl-[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]methyl]phenyl]oxolane-3-carboxamide

C32H36N8O3 — CID 170715201

About N-[2-[[acetyl-[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]methyl]phenyl]oxolane-3-carboxamide

N-[2-[[acetyl-[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]methyl]phenyl]oxolane-3-carboxamide (PubChem CID 170715201) has the molecular formula C32H36N8O3 and a molecular weight of 580.69 g/mol. Its IUPAC name is N-[2-[[acetyl-[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]methyl]phenyl]oxolane-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[acetyl-[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]methyl]phenyl]oxolane-3-carboxamide
• PubChem CID: 170715201
• Molecular Formula: C32H36N8O3
• Molecular Weight: 580.69 g/mol
• Exact Mass: 580.29
• IUPAC Name: N-[2-[[acetyl-[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]methyl]phenyl]oxolane-3-carboxamide
• SMILES: CN/C(C)=C\C(N)=N/c1ncc(C)c(-c2c[nH]c3c(N(Cc4ccccc4NC(=O)C4CCOC4)C(C)=O)cccc23)n1
• InChI: InChI=1S/C32H36N8O3/c1-19-15-36-32(38-28(33)14-20(2)34-4)39-29(19)25-16-35-30-24(25)9-7-11-27(30)40(21(3)41)17-22-8-5-6-10-26(22)37-31(42)23-12-13-43-18-23/h5-11,14-16,23,34-35H,12-13,17-18H2,1-4H3,(H,37,42)(H2,33,36,38,39)/b20-14-
• InChIKey: WZRACYCBXHIUDJ-ZHZULCJRSA-N
• XLogP: 4.57
• TPSA: 150.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.69
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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 N-[2-[[acetyl-[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]methyl]phenyl]oxolane-3-carboxamide?

The IUPAC name of N-[2-[[acetyl-[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]methyl]phenyl]oxolane-3-carboxamide (CID 170715201) is N-[2-[[acetyl-[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]methyl]phenyl]oxolane-3-carboxamide.

What is the SMILES notation for N-[2-[[acetyl-[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]methyl]phenyl]oxolane-3-carboxamide?

The canonical SMILES for N-[2-[[acetyl-[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]methyl]phenyl]oxolane-3-carboxamide is CN/C(C)=C\C(N)=N/c1ncc(C)c(-c2c[nH]c3c(N(Cc4ccccc4NC(=O)C4CCOC4)C(C)=O)cccc23)n1.

What is the InChIKey of N-[2-[[acetyl-[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]methyl]phenyl]oxolane-3-carboxamide?

The InChIKey is WZRACYCBXHIUDJ-ZHZULCJRSA-N. The full InChI is InChI=1S/C32H36N8O3/c1-19-15-36-32(38-28(33)14-20(2)34-4)39-29(19)25-16-35-30-24(25)9-7-11-27(30)40(21(3)41)17-22-8-5-6-10-26(22)37-31(42)23-12-13-43-18-23/h5-11,14-16,23,34-35H,12-13,17-18H2,1-4H3,(H,37,42)(H2,33,36,38,39)/b20-14-.

What are the key properties of N-[2-[[acetyl-[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]methyl]phenyl]oxolane-3-carboxamide?

N-[2-[[acetyl-[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]methyl]phenyl]oxolane-3-carboxamide has a molecular weight of 580.69 g/mol, XLogP of 4.57, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[acetyl-[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]methyl]phenyl]oxolane-3-carboxamide is sourced from PubChem (CID 170715201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).