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

C33H42N12O2 — CID 170715288

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

N-[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-6-(dimethylamino)-1H-indol-7-yl]-2-[(3S)-3-[2-(cyclopropylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide (PubChem CID 170715288) has the molecular formula C33H42N12O2 and a molecular weight of 638.78 g/mol. Its IUPAC name is N-[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-6-(dimethylamino)-1H-indol-7-yl]-2-[(3S)-3-[2-(cyclopropylamino)pyrimidin-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]-6-(dimethylamino)-1H-indol-7-yl]-2-[(3S)-3-[2-(cyclopropylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide
• PubChem CID: 170715288
• Molecular Formula: C33H42N12O2
• Molecular Weight: 638.78 g/mol
• Exact Mass: 638.36
• IUPAC Name: N-[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-6-(dimethylamino)-1H-indol-7-yl]-2-[(3S)-3-[2-(cyclopropylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide
• SMILES: CN/C(C)=C\C(N)=N/c1ncc(C)c(-c2c[nH]c3c(NC(=O)CN4CC[C@H](Oc5ccnc(NC6CC6)n5)C4)c(N(C)C)ccc23)n1
• InChI: InChI=1S/C33H42N12O2/c1-19-15-38-33(40-26(34)14-20(2)35-3)43-29(19)24-16-37-30-23(24)8-9-25(44(4)5)31(30)41-27(46)18-45-13-11-22(17-45)47-28-10-12-36-32(42-28)39-21-6-7-21/h8-10,12,14-16,21-22,35,37H,6-7,11,13,17-18H2,1-5H3,(H,41,46)(H,36,39,42)(H2,34,38,40,43)/b20-14-/t22-/m0/s1
• InChIKey: QQDDMRUCWBHLRY-PZHBDVNGSA-N
• XLogP: 3.57
• TPSA: 174.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.78
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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]-6-(dimethylamino)-1H-indol-7-yl]-2-[(3S)-3-[2-(cyclopropylamino)pyrimidin-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]-6-(dimethylamino)-1H-indol-7-yl]-2-[(3S)-3-[2-(cyclopropylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide (CID 170715288) is N-[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-6-(dimethylamino)-1H-indol-7-yl]-2-[(3S)-3-[2-(cyclopropylamino)pyrimidin-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]-6-(dimethylamino)-1H-indol-7-yl]-2-[(3S)-3-[2-(cyclopropylamino)pyrimidin-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]-6-(dimethylamino)-1H-indol-7-yl]-2-[(3S)-3-[2-(cyclopropylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide is CN/C(C)=C\C(N)=N/c1ncc(C)c(-c2c[nH]c3c(NC(=O)CN4CC[C@H](Oc5ccnc(NC6CC6)n5)C4)c(N(C)C)ccc23)n1.

What is the InChIKey of N-[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-6-(dimethylamino)-1H-indol-7-yl]-2-[(3S)-3-[2-(cyclopropylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide?

The InChIKey is QQDDMRUCWBHLRY-PZHBDVNGSA-N. The full InChI is InChI=1S/C33H42N12O2/c1-19-15-38-33(40-26(34)14-20(2)35-3)43-29(19)24-16-37-30-23(24)8-9-25(44(4)5)31(30)41-27(46)18-45-13-11-22(17-45)47-28-10-12-36-32(42-28)39-21-6-7-21/h8-10,12,14-16,21-22,35,37H,6-7,11,13,17-18H2,1-5H3,(H,41,46)(H,36,39,42)(H2,34,38,40,43)/b20-14-/t22-/m0/s1.

What are the key properties of N-[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-6-(dimethylamino)-1H-indol-7-yl]-2-[(3S)-3-[2-(cyclopropylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide?

N-[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-6-(dimethylamino)-1H-indol-7-yl]-2-[(3S)-3-[2-(cyclopropylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide has a molecular weight of 638.78 g/mol, XLogP of 3.57, 12 rotatable bonds, 5 hydrogen bond donors, and 11 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]-6-(dimethylamino)-1H-indol-7-yl]-2-[(3S)-3-[2-(cyclopropylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide is sourced from PubChem (CID 170715288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).