N-[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[3-(4-phenylphenoxy)pyrrolidin-1-yl]acetamide

C36H38N8O2 — CID 170715134

About N-[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[3-(4-phenylphenoxy)pyrrolidin-1-yl]acetamide

N-[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[3-(4-phenylphenoxy)pyrrolidin-1-yl]acetamide (PubChem CID 170715134) has the molecular formula C36H38N8O2 and a molecular weight of 614.75 g/mol. Its IUPAC name is N-[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[3-(4-phenylphenoxy)pyrrolidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[3-(4-phenylphenoxy)pyrrolidin-1-yl]acetamide
• PubChem CID: 170715134
• Molecular Formula: C36H38N8O2
• Molecular Weight: 614.75 g/mol
• Exact Mass: 614.31
• IUPAC Name: N-[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[3-(4-phenylphenoxy)pyrrolidin-1-yl]acetamide
• SMILES: CN/C(C)=C\C(N)=N/c1ncc(C)c(-c2c[nH]c3c(NC(=O)CN4CCC(Oc5ccc(-c6ccccc6)cc5)C4)cccc23)n1
• InChI: InChI=1S/C36H38N8O2/c1-23-19-40-36(42-32(37)18-24(2)38-3)43-34(23)30-20-39-35-29(30)10-7-11-31(35)41-33(45)22-44-17-16-28(21-44)46-27-14-12-26(13-15-27)25-8-5-4-6-9-25/h4-15,18-20,28,38-39H,16-17,21-22H2,1-3H3,(H,41,45)(H2,37,40,42,43)/b24-18-
• InChIKey: AVKCVPMIOXUIHW-MOHJPFBDSA-N
• XLogP: 5.80
• TPSA: 133.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.75
LogP ≤ 5	5.80
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-[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[3-(4-phenylphenoxy)pyrrolidin-1-yl]acetamide?

The IUPAC name of N-[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[3-(4-phenylphenoxy)pyrrolidin-1-yl]acetamide (CID 170715134) is N-[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[3-(4-phenylphenoxy)pyrrolidin-1-yl]acetamide.

What is the SMILES notation for N-[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[3-(4-phenylphenoxy)pyrrolidin-1-yl]acetamide?

The canonical SMILES for N-[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[3-(4-phenylphenoxy)pyrrolidin-1-yl]acetamide is CN/C(C)=C\C(N)=N/c1ncc(C)c(-c2c[nH]c3c(NC(=O)CN4CCC(Oc5ccc(-c6ccccc6)cc5)C4)cccc23)n1.

What is the InChIKey of N-[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[3-(4-phenylphenoxy)pyrrolidin-1-yl]acetamide?

The InChIKey is AVKCVPMIOXUIHW-MOHJPFBDSA-N. The full InChI is InChI=1S/C36H38N8O2/c1-23-19-40-36(42-32(37)18-24(2)38-3)43-34(23)30-20-39-35-29(30)10-7-11-31(35)41-33(45)22-44-17-16-28(21-44)46-27-14-12-26(13-15-27)25-8-5-4-6-9-25/h4-15,18-20,28,38-39H,16-17,21-22H2,1-3H3,(H,41,45)(H2,37,40,42,43)/b24-18-.

What are the key properties of N-[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[3-(4-phenylphenoxy)pyrrolidin-1-yl]acetamide?

N-[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[3-(4-phenylphenoxy)pyrrolidin-1-yl]acetamide has a molecular weight of 614.75 g/mol, XLogP of 5.80, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[3-(4-phenylphenoxy)pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 170715134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).