N-[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[3-[2-(cyclopropylamino)-6-methylpyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide

C32H39N11O2 — CID 170715108

About N-[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[3-[2-(cyclopropylamino)-6-methylpyrimidin-4-yl]oxypyrrolidin-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-[2-(cyclopropylamino)-6-methylpyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide (PubChem CID 170715108) has the molecular formula C32H39N11O2 and a molecular weight of 609.74 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-[2-(cyclopropylamino)-6-methylpyrimidin-4-yl]oxypyrrolidin-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-[2-(cyclopropylamino)-6-methylpyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide
• PubChem CID: 170715108
• Molecular Formula: C32H39N11O2
• Molecular Weight: 609.74 g/mol
• Exact Mass: 609.33
• 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-[2-(cyclopropylamino)-6-methylpyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide
• SMILES: CN/C(C)=C\C(N)=N/c1ncc(C)c(-c2c[nH]c3c(NC(=O)CN4CCC(Oc5cc(C)nc(NC6CC6)n5)C4)cccc23)n1
• InChI: InChI=1S/C32H39N11O2/c1-18-14-36-31(40-26(33)12-19(2)34-4)42-29(18)24-15-35-30-23(24)6-5-7-25(30)39-27(44)17-43-11-10-22(16-43)45-28-13-20(3)37-32(41-28)38-21-8-9-21/h5-7,12-15,21-22,34-35H,8-11,16-17H2,1-4H3,(H,39,44)(H,37,38,41)(H2,33,36,40,42)/b19-12-
• InChIKey: ABSJWCJUQRABKP-UNOMPAQXSA-N
• XLogP: 3.81
• TPSA: 171.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.74
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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-[2-(cyclopropylamino)-6-methylpyrimidin-4-yl]oxypyrrolidin-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-[2-(cyclopropylamino)-6-methylpyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide (CID 170715108) is N-[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[3-[2-(cyclopropylamino)-6-methylpyrimidin-4-yl]oxypyrrolidin-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-[2-(cyclopropylamino)-6-methylpyrimidin-4-yl]oxypyrrolidin-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-[2-(cyclopropylamino)-6-methylpyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide is CN/C(C)=C\C(N)=N/c1ncc(C)c(-c2c[nH]c3c(NC(=O)CN4CCC(Oc5cc(C)nc(NC6CC6)n5)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-[2-(cyclopropylamino)-6-methylpyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide?

The InChIKey is ABSJWCJUQRABKP-UNOMPAQXSA-N. The full InChI is InChI=1S/C32H39N11O2/c1-18-14-36-31(40-26(33)12-19(2)34-4)42-29(18)24-15-35-30-23(24)6-5-7-25(30)39-27(44)17-43-11-10-22(16-43)45-28-13-20(3)37-32(41-28)38-21-8-9-21/h5-7,12-15,21-22,34-35H,8-11,16-17H2,1-4H3,(H,39,44)(H,37,38,41)(H2,33,36,40,42)/b19-12-.

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-[2-(cyclopropylamino)-6-methylpyrimidin-4-yl]oxypyrrolidin-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-[2-(cyclopropylamino)-6-methylpyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide has a molecular weight of 609.74 g/mol, XLogP of 3.81, 11 rotatable bonds, 5 hydrogen bond donors, and 10 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-[2-(cyclopropylamino)-6-methylpyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide is sourced from PubChem (CID 170715108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).