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

C32H39N11O2 — CID 170715397

About N-[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(4-pyrrolidin-1-ylpyrimidin-2-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-[(3S)-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)oxypyrrolidin-1-yl]acetamide (PubChem CID 170715397) 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-[(3S)-3-(4-pyrrolidin-1-ylpyrimidin-2-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-[(3S)-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)oxypyrrolidin-1-yl]acetamide
• PubChem CID: 170715397
• 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-[(3S)-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)oxypyrrolidin-1-yl]acetamide
• SMILES: CN/C(C)=C\C(N)=N/c1ncc(C)c(-c2c[nH]c3c(NC(=O)CN4CC[C@H](Oc5nccc(N6CCCC6)n5)C4)cccc23)n1
• InChI: InChI=1S/C32H39N11O2/c1-20-16-37-31(39-26(33)15-21(2)34-3)41-29(20)24-17-36-30-23(24)7-6-8-25(30)38-28(44)19-42-14-10-22(18-42)45-32-35-11-9-27(40-32)43-12-4-5-13-43/h6-9,11,15-17,22,34,36H,4-5,10,12-14,18-19H2,1-3H3,(H,38,44)(H2,33,37,39,41)/b21-15-/t22-/m0/s1
• InChIKey: TZSKGIRBNUQMAJ-GYZZIOIESA-N
• XLogP: 3.53
• TPSA: 162.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.74
LogP ≤ 5	3.53
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-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(4-pyrrolidin-1-ylpyrimidin-2-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-[(3S)-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)oxypyrrolidin-1-yl]acetamide (CID 170715397) is N-[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(4-pyrrolidin-1-ylpyrimidin-2-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-[(3S)-3-(4-pyrrolidin-1-ylpyrimidin-2-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-[(3S)-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)oxypyrrolidin-1-yl]acetamide is CN/C(C)=C\C(N)=N/c1ncc(C)c(-c2c[nH]c3c(NC(=O)CN4CC[C@H](Oc5nccc(N6CCCC6)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-[(3S)-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)oxypyrrolidin-1-yl]acetamide?

The InChIKey is TZSKGIRBNUQMAJ-GYZZIOIESA-N. The full InChI is InChI=1S/C32H39N11O2/c1-20-16-37-31(39-26(33)15-21(2)34-3)41-29(20)24-17-36-30-23(24)7-6-8-25(30)38-28(44)19-42-14-10-22(18-42)45-32-35-11-9-27(40-32)43-12-4-5-13-43/h6-9,11,15-17,22,34,36H,4-5,10,12-14,18-19H2,1-3H3,(H,38,44)(H2,33,37,39,41)/b21-15-/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]-1H-indol-7-yl]-2-[(3S)-3-(4-pyrrolidin-1-ylpyrimidin-2-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-[(3S)-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)oxypyrrolidin-1-yl]acetamide has a molecular weight of 609.74 g/mol, XLogP of 3.53, 10 rotatable bonds, 4 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-[(3S)-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)oxypyrrolidin-1-yl]acetamide is sourced from PubChem (CID 170715397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).