methyl 4-[6-[[[4-amino-5-(4-amino-2-oxopyrimidin-1-yl)-2,3-dihydro-1-benzofuran-7-carbonyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]piperidine-1-carboxylate

C26H33N7O5 — CID 138636264

About methyl 4-[6-[[[4-amino-5-(4-amino-2-oxopyrimidin-1-yl)-2,3-dihydro-1-benzofuran-7-carbonyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]piperidine-1-carboxylate

methyl 4-[6-[[[4-amino-5-(4-amino-2-oxopyrimidin-1-yl)-2,3-dihydro-1-benzofuran-7-carbonyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]piperidine-1-carboxylate (PubChem CID 138636264) has the molecular formula C26H33N7O5 and a molecular weight of 523.59 g/mol. Its IUPAC name is methyl 4-[6-[[[4-amino-5-(4-amino-2-oxopyrimidin-1-yl)-2,3-dihydro-1-benzofuran-7-carbonyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[6-[[[4-amino-5-(4-amino-2-oxopyrimidin-1-yl)-2,3-dihydro-1-benzofuran-7-carbonyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]piperidine-1-carboxylate
• PubChem CID: 138636264
• Molecular Formula: C26H33N7O5
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.25
• IUPAC Name: methyl 4-[6-[[[4-amino-5-(4-amino-2-oxopyrimidin-1-yl)-2,3-dihydro-1-benzofuran-7-carbonyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]piperidine-1-carboxylate
• SMILES: COC(=O)N1CCC(N2CC3C(CNC(=O)c4cc(-n5ccc(N)nc5=O)c(N)c5c4OCC5)C3C2)CC1
• InChI: InChI=1S/C26H33N7O5/c1-37-26(36)31-6-2-14(3-7-31)32-12-18-17(19(18)13-32)11-29-24(34)16-10-20(22(28)15-5-9-38-23(15)16)33-8-4-21(27)30-25(33)35/h4,8,10,14,17-19H,2-3,5-7,9,11-13,28H2,1H3,(H,29,34)(H2,27,30,35)
• InChIKey: CUJUUUBILLEDMJ-UHFFFAOYSA-N
• XLogP: 0.47
• TPSA: 158.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[[[4-amino-5-(4-amino-2-oxopyrimidin-1-yl)-2,3-dihydro-1-benzofuran-7-carbonyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]piperidine-1-carboxylate?

The IUPAC name of methyl 4-[6-[[[4-amino-5-(4-amino-2-oxopyrimidin-1-yl)-2,3-dihydro-1-benzofuran-7-carbonyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]piperidine-1-carboxylate (CID 138636264) is methyl 4-[6-[[[4-amino-5-(4-amino-2-oxopyrimidin-1-yl)-2,3-dihydro-1-benzofuran-7-carbonyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]piperidine-1-carboxylate.

What is the SMILES notation for methyl 4-[6-[[[4-amino-5-(4-amino-2-oxopyrimidin-1-yl)-2,3-dihydro-1-benzofuran-7-carbonyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]piperidine-1-carboxylate?

The canonical SMILES for methyl 4-[6-[[[4-amino-5-(4-amino-2-oxopyrimidin-1-yl)-2,3-dihydro-1-benzofuran-7-carbonyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]piperidine-1-carboxylate is COC(=O)N1CCC(N2CC3C(CNC(=O)c4cc(-n5ccc(N)nc5=O)c(N)c5c4OCC5)C3C2)CC1.

What is the InChIKey of methyl 4-[6-[[[4-amino-5-(4-amino-2-oxopyrimidin-1-yl)-2,3-dihydro-1-benzofuran-7-carbonyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]piperidine-1-carboxylate?

The InChIKey is CUJUUUBILLEDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O5/c1-37-26(36)31-6-2-14(3-7-31)32-12-18-17(19(18)13-32)11-29-24(34)16-10-20(22(28)15-5-9-38-23(15)16)33-8-4-21(27)30-25(33)35/h4,8,10,14,17-19H,2-3,5-7,9,11-13,28H2,1H3,(H,29,34)(H2,27,30,35).

What are the key properties of methyl 4-[6-[[[4-amino-5-(4-amino-2-oxopyrimidin-1-yl)-2,3-dihydro-1-benzofuran-7-carbonyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]piperidine-1-carboxylate?

methyl 4-[6-[[[4-amino-5-(4-amino-2-oxopyrimidin-1-yl)-2,3-dihydro-1-benzofuran-7-carbonyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]piperidine-1-carboxylate has a molecular weight of 523.59 g/mol, XLogP of 0.47, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[6-[[[4-amino-5-(4-amino-2-oxopyrimidin-1-yl)-2,3-dihydro-1-benzofuran-7-carbonyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 138636264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).