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

C32H42N12O2 — CID 174177093

About N-[3-[2-[[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[6-[2-(dimethylamino)ethylamino]pyrazin-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-[6-[2-(dimethylamino)ethylamino]pyrazin-2-yl]oxypyrrolidin-1-yl]acetamide (PubChem CID 174177093) has the molecular formula C32H42N12O2 and a molecular weight of 626.77 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-[6-[2-(dimethylamino)ethylamino]pyrazin-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-[6-[2-(dimethylamino)ethylamino]pyrazin-2-yl]oxypyrrolidin-1-yl]acetamide
• PubChem CID: 174177093
• Molecular Formula: C32H42N12O2
• Molecular Weight: 626.77 g/mol
• Exact Mass: 626.36
• 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-[6-[2-(dimethylamino)ethylamino]pyrazin-2-yl]oxypyrrolidin-1-yl]acetamide
• SMILES: CN/C(C)=C\C(N)=Nc1ncc(C)c(-c2c[nH]c3c(NC(=O)CN4CC[C@H](Oc5cncc(NCCN(C)C)n5)C4)cccc23)n1
• InChI: InChI=1S/C32H42N12O2/c1-20-14-38-32(40-26(33)13-21(2)34-3)42-30(20)24-15-37-31-23(24)7-6-8-25(31)39-28(45)19-44-11-9-22(18-44)46-29-17-35-16-27(41-29)36-10-12-43(4)5/h6-8,13-17,22,34,37H,9-12,18-19H2,1-5H3,(H,36,41)(H,39,45)(H2,33,38,40,42)/b21-13-/t22-/m0/s1
• InChIKey: QEJZZHDIPZSRNX-YRUATGHUSA-N
• XLogP: 2.90
• TPSA: 174.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.77
LogP ≤ 5	2.90
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-[[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[6-[2-(dimethylamino)ethylamino]pyrazin-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-[6-[2-(dimethylamino)ethylamino]pyrazin-2-yl]oxypyrrolidin-1-yl]acetamide (CID 174177093) is N-[3-[2-[[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[6-[2-(dimethylamino)ethylamino]pyrazin-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-[6-[2-(dimethylamino)ethylamino]pyrazin-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-[6-[2-(dimethylamino)ethylamino]pyrazin-2-yl]oxypyrrolidin-1-yl]acetamide is CN/C(C)=C\C(N)=Nc1ncc(C)c(-c2c[nH]c3c(NC(=O)CN4CC[C@H](Oc5cncc(NCCN(C)C)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-[6-[2-(dimethylamino)ethylamino]pyrazin-2-yl]oxypyrrolidin-1-yl]acetamide?

The InChIKey is QEJZZHDIPZSRNX-YRUATGHUSA-N. The full InChI is InChI=1S/C32H42N12O2/c1-20-14-38-32(40-26(33)13-21(2)34-3)42-30(20)24-15-37-31-23(24)7-6-8-25(31)39-28(45)19-44-11-9-22(18-44)46-29-17-35-16-27(41-29)36-10-12-43(4)5/h6-8,13-17,22,34,37H,9-12,18-19H2,1-5H3,(H,36,41)(H,39,45)(H2,33,38,40,42)/b21-13-/t22-/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-[6-[2-(dimethylamino)ethylamino]pyrazin-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-[6-[2-(dimethylamino)ethylamino]pyrazin-2-yl]oxypyrrolidin-1-yl]acetamide has a molecular weight of 626.77 g/mol, XLogP of 2.90, 13 rotatable bonds, 5 hydrogen bond donors, and 11 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-[6-[2-(dimethylamino)ethylamino]pyrazin-2-yl]oxypyrrolidin-1-yl]acetamide is sourced from PubChem (CID 174177093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).