methyl 2-[3-[[[2-(4-acetyl-1,4-diazepan-1-yl)acetyl]-[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl]amino]methyl]phenyl]acetate

C32H49N7O4 — CID 42614102

About methyl 2-[3-[[[2-(4-acetyl-1,4-diazepan-1-yl)acetyl]-[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl]amino]methyl]phenyl]acetate

methyl 2-[3-[[[2-(4-acetyl-1,4-diazepan-1-yl)acetyl]-[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl]amino]methyl]phenyl]acetate (PubChem CID 42614102) has the molecular formula C32H49N7O4 and a molecular weight of 595.79 g/mol. Its IUPAC name is methyl 2-[3-[[[2-(4-acetyl-1,4-diazepan-1-yl)acetyl]-[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl]amino]methyl]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-[[[2-(4-acetyl-1,4-diazepan-1-yl)acetyl]-[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl]amino]methyl]phenyl]acetate
• PubChem CID: 42614102
• Molecular Formula: C32H49N7O4
• Molecular Weight: 595.79 g/mol
• Exact Mass: 595.38
• IUPAC Name: methyl 2-[3-[[[2-(4-acetyl-1,4-diazepan-1-yl)acetyl]-[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl]amino]methyl]phenyl]acetate
• SMILES: CCCCCNc1nc(N)nc(C)c1CCCN(Cc1cccc(CC(=O)OC)c1)C(=O)CN1CCCN(C(C)=O)CC1
• InChI: InChI=1S/C32H49N7O4/c1-5-6-7-14-34-31-28(24(2)35-32(33)36-31)13-9-16-39(22-27-12-8-11-26(20-27)21-30(42)43-4)29(41)23-37-15-10-17-38(19-18-37)25(3)40/h8,11-12,20H,5-7,9-10,13-19,21-23H2,1-4H3,(H3,33,34,35,36)
• InChIKey: FRTIVBPEXUAPPD-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 133.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.79
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[[2-(4-acetyl-1,4-diazepan-1-yl)acetyl]-[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl]amino]methyl]phenyl]acetate?

The IUPAC name of methyl 2-[3-[[[2-(4-acetyl-1,4-diazepan-1-yl)acetyl]-[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl]amino]methyl]phenyl]acetate (CID 42614102) is methyl 2-[3-[[[2-(4-acetyl-1,4-diazepan-1-yl)acetyl]-[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl]amino]methyl]phenyl]acetate.

What is the SMILES notation for methyl 2-[3-[[[2-(4-acetyl-1,4-diazepan-1-yl)acetyl]-[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl]amino]methyl]phenyl]acetate?

The canonical SMILES for methyl 2-[3-[[[2-(4-acetyl-1,4-diazepan-1-yl)acetyl]-[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl]amino]methyl]phenyl]acetate is CCCCCNc1nc(N)nc(C)c1CCCN(Cc1cccc(CC(=O)OC)c1)C(=O)CN1CCCN(C(C)=O)CC1.

What is the InChIKey of methyl 2-[3-[[[2-(4-acetyl-1,4-diazepan-1-yl)acetyl]-[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl]amino]methyl]phenyl]acetate?

The InChIKey is FRTIVBPEXUAPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49N7O4/c1-5-6-7-14-34-31-28(24(2)35-32(33)36-31)13-9-16-39(22-27-12-8-11-26(20-27)21-30(42)43-4)29(41)23-37-15-10-17-38(19-18-37)25(3)40/h8,11-12,20H,5-7,9-10,13-19,21-23H2,1-4H3,(H3,33,34,35,36).

What are the key properties of methyl 2-[3-[[[2-(4-acetyl-1,4-diazepan-1-yl)acetyl]-[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl]amino]methyl]phenyl]acetate?

methyl 2-[3-[[[2-(4-acetyl-1,4-diazepan-1-yl)acetyl]-[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl]amino]methyl]phenyl]acetate has a molecular weight of 595.79 g/mol, XLogP of 3.20, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[[[2-(4-acetyl-1,4-diazepan-1-yl)acetyl]-[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl]amino]methyl]phenyl]acetate is sourced from PubChem (CID 42614102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).