N-[3-[2-[[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[4-[benzyl(methyl)amino]-5-fluoropyrimidin-2-yl]oxypyrrolidin-1-yl]acetamide

C36H40FN11O2 — CID 174176940

About N-[3-[2-[[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[4-[benzyl(methyl)amino]-5-fluoropyrimidin-2-yl]oxypyrrolidin-1-yl]acetamide

N-[3-[2-[[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[4-[benzyl(methyl)amino]-5-fluoropyrimidin-2-yl]oxypyrrolidin-1-yl]acetamide (PubChem CID 174176940) has the molecular formula C36H40FN11O2 and a molecular weight of 677.79 g/mol. Its IUPAC name is N-[3-[2-[[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[4-[benzyl(methyl)amino]-5-fluoropyrimidin-2-yl]oxypyrrolidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-[2-[[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[4-[benzyl(methyl)amino]-5-fluoropyrimidin-2-yl]oxypyrrolidin-1-yl]acetamide
• PubChem CID: 174176940
• Molecular Formula: C36H40FN11O2
• Molecular Weight: 677.79 g/mol
• Exact Mass: 677.34
• IUPAC Name: N-[3-[2-[[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[4-[benzyl(methyl)amino]-5-fluoropyrimidin-2-yl]oxypyrrolidin-1-yl]acetamide
• SMILES: CN/C(C)=C\C(N)=Nc1ncc(C)c(-c2c[nH]c3c(NC(=O)CN4CC[C@H](Oc5ncc(F)c(N(C)Cc6ccccc6)n5)C4)cccc23)n1
• InChI: InChI=1S/C36H40FN11O2/c1-22-16-41-35(44-30(38)15-23(2)39-3)45-32(22)27-17-40-33-26(27)11-8-12-29(33)43-31(49)21-48-14-13-25(20-48)50-36-42-18-28(37)34(46-36)47(4)19-24-9-6-5-7-10-24/h5-12,15-18,25,39-40H,13-14,19-21H2,1-4H3,(H,43,49)(H2,38,41,44,45)/b23-15-/t25-/m0/s1
• InChIKey: CCVRCMFBDQPHNJ-GJFKPFFXSA-N
• XLogP: 4.70
• TPSA: 162.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.79
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	4
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-[[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[4-[benzyl(methyl)amino]-5-fluoropyrimidin-2-yl]oxypyrrolidin-1-yl]acetamide?

The IUPAC name of N-[3-[2-[[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[4-[benzyl(methyl)amino]-5-fluoropyrimidin-2-yl]oxypyrrolidin-1-yl]acetamide (CID 174176940) is N-[3-[2-[[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[4-[benzyl(methyl)amino]-5-fluoropyrimidin-2-yl]oxypyrrolidin-1-yl]acetamide.

What is the SMILES notation for N-[3-[2-[[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[4-[benzyl(methyl)amino]-5-fluoropyrimidin-2-yl]oxypyrrolidin-1-yl]acetamide?

The canonical SMILES for N-[3-[2-[[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[4-[benzyl(methyl)amino]-5-fluoropyrimidin-2-yl]oxypyrrolidin-1-yl]acetamide is CN/C(C)=C\C(N)=Nc1ncc(C)c(-c2c[nH]c3c(NC(=O)CN4CC[C@H](Oc5ncc(F)c(N(C)Cc6ccccc6)n5)C4)cccc23)n1.

What is the InChIKey of N-[3-[2-[[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[4-[benzyl(methyl)amino]-5-fluoropyrimidin-2-yl]oxypyrrolidin-1-yl]acetamide?

The InChIKey is CCVRCMFBDQPHNJ-GJFKPFFXSA-N. The full InChI is InChI=1S/C36H40FN11O2/c1-22-16-41-35(44-30(38)15-23(2)39-3)45-32(22)27-17-40-33-26(27)11-8-12-29(33)43-31(49)21-48-14-13-25(20-48)50-36-42-18-28(37)34(46-36)47(4)19-24-9-6-5-7-10-24/h5-12,15-18,25,39-40H,13-14,19-21H2,1-4H3,(H,43,49)(H2,38,41,44,45)/b23-15-/t25-/m0/s1.

What are the key properties of N-[3-[2-[[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[4-[benzyl(methyl)amino]-5-fluoropyrimidin-2-yl]oxypyrrolidin-1-yl]acetamide?

N-[3-[2-[[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[4-[benzyl(methyl)amino]-5-fluoropyrimidin-2-yl]oxypyrrolidin-1-yl]acetamide has a molecular weight of 677.79 g/mol, XLogP of 4.70, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[4-[benzyl(methyl)amino]-5-fluoropyrimidin-2-yl]oxypyrrolidin-1-yl]acetamide is sourced from PubChem (CID 174176940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).