3,5-diamino-N-[8-[4-[(4,6-dimethoxypyrimidin-2-yl)methoxy]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-iodopyrazine-2-carboxamide

C26H29IN10O5 — CID 88895302

About 3,5-diamino-N-[8-[4-[(4,6-dimethoxypyrimidin-2-yl)methoxy]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-iodopyrazine-2-carboxamide

3,5-diamino-N-[8-[4-[(4,6-dimethoxypyrimidin-2-yl)methoxy]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-iodopyrazine-2-carboxamide (PubChem CID 88895302) has the molecular formula C26H29IN10O5 and a molecular weight of 688.49 g/mol. Its IUPAC name is 3,5-diamino-N-[8-[4-[(4,6-dimethoxypyrimidin-2-yl)methoxy]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-iodopyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-N-[8-[4-[(4,6-dimethoxypyrimidin-2-yl)methoxy]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-iodopyrazine-2-carboxamide
• PubChem CID: 88895302
• Molecular Formula: C26H29IN10O5
• Molecular Weight: 688.49 g/mol
• Exact Mass: 688.14
• IUPAC Name: 3,5-diamino-N-[8-[4-[(4,6-dimethoxypyrimidin-2-yl)methoxy]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-iodopyrazine-2-carboxamide
• SMILES: COc1cc(OC)nc(COc2ccc(C(=O)N3CCC4(CC3)CN=C(NC(=O)c3nc(I)c(N)nc3N)N4)cc2)n1
• InChI: InChI=1S/C26H29IN10O5/c1-40-17-11-18(41-2)32-16(31-17)12-42-15-5-3-14(4-6-15)24(39)37-9-7-26(8-10-37)13-30-25(36-26)35-23(38)19-21(28)34-22(29)20(27)33-19/h3-6,11H,7-10,12-13H2,1-2H3,(H4,28,29,34)(H2,30,35,36,38)
• InChIKey: BTLLIEXQDLPFSO-UHFFFAOYSA-N
• XLogP: 1.00
• TPSA: 205.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.49
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[8-[4-[(4,6-dimethoxypyrimidin-2-yl)methoxy]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-iodopyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-N-[8-[4-[(4,6-dimethoxypyrimidin-2-yl)methoxy]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-iodopyrazine-2-carboxamide (CID 88895302) is 3,5-diamino-N-[8-[4-[(4,6-dimethoxypyrimidin-2-yl)methoxy]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-iodopyrazine-2-carboxamide.

What is the SMILES notation for 3,5-diamino-N-[8-[4-[(4,6-dimethoxypyrimidin-2-yl)methoxy]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-iodopyrazine-2-carboxamide?

The canonical SMILES for 3,5-diamino-N-[8-[4-[(4,6-dimethoxypyrimidin-2-yl)methoxy]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-iodopyrazine-2-carboxamide is COc1cc(OC)nc(COc2ccc(C(=O)N3CCC4(CC3)CN=C(NC(=O)c3nc(I)c(N)nc3N)N4)cc2)n1.

What is the InChIKey of 3,5-diamino-N-[8-[4-[(4,6-dimethoxypyrimidin-2-yl)methoxy]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-iodopyrazine-2-carboxamide?

The InChIKey is BTLLIEXQDLPFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29IN10O5/c1-40-17-11-18(41-2)32-16(31-17)12-42-15-5-3-14(4-6-15)24(39)37-9-7-26(8-10-37)13-30-25(36-26)35-23(38)19-21(28)34-22(29)20(27)33-19/h3-6,11H,7-10,12-13H2,1-2H3,(H4,28,29,34)(H2,30,35,36,38).

What are the key properties of 3,5-diamino-N-[8-[4-[(4,6-dimethoxypyrimidin-2-yl)methoxy]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-iodopyrazine-2-carboxamide?

3,5-diamino-N-[8-[4-[(4,6-dimethoxypyrimidin-2-yl)methoxy]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-iodopyrazine-2-carboxamide has a molecular weight of 688.49 g/mol, XLogP of 1.00, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-N-[8-[4-[(4,6-dimethoxypyrimidin-2-yl)methoxy]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-iodopyrazine-2-carboxamide is sourced from PubChem (CID 88895302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).