[(E)-7-(dimethylamino)-1-[[1-[[6-(dimethylamino)-2-methyl-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid

C24H31N9O5 — CID 146348464

About [(E)-7-(dimethylamino)-1-[[1-[[6-(dimethylamino)-2-methyl-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid

[(E)-7-(dimethylamino)-1-[[1-[[6-(dimethylamino)-2-methyl-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid (PubChem CID 146348464) has the molecular formula C24H31N9O5 and a molecular weight of 525.57 g/mol. Its IUPAC name is [(E)-7-(dimethylamino)-1-[[1-[[6-(dimethylamino)-2-methyl-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(E)-7-(dimethylamino)-1-[[1-[[6-(dimethylamino)-2-methyl-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid
• PubChem CID: 146348464
• Molecular Formula: C24H31N9O5
• Molecular Weight: 525.57 g/mol
• Exact Mass: 525.24
• IUPAC Name: [(E)-7-(dimethylamino)-1-[[1-[[6-(dimethylamino)-2-methyl-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid
• SMILES: Cc1nc(N(C)C)c2[nH]c(Cn3cccc(NC(=O)C(CC/C=C/C(=O)N(C)C)NC(=O)O)c3=O)nc2n1
• InChI: InChI=1S/C24H31N9O5/c1-14-25-20-19(21(26-14)32(4)5)29-17(30-20)13-33-12-8-10-16(23(33)36)27-22(35)15(28-24(37)38)9-6-7-11-18(34)31(2)3/h7-8,10-12,15,28H,6,9,13H2,1-5H3,(H,27,35)(H,37,38)(H,25,26,29,30)/b11-7+
• InChIKey: XTEMGGBXLMAXMD-YRNVUSSQSA-N
• XLogP: 0.94
• TPSA: 178.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.57
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-7-(dimethylamino)-1-[[1-[[6-(dimethylamino)-2-methyl-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid?

The IUPAC name of [(E)-7-(dimethylamino)-1-[[1-[[6-(dimethylamino)-2-methyl-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid (CID 146348464) is [(E)-7-(dimethylamino)-1-[[1-[[6-(dimethylamino)-2-methyl-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid.

What is the SMILES notation for [(E)-7-(dimethylamino)-1-[[1-[[6-(dimethylamino)-2-methyl-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid?

The canonical SMILES for [(E)-7-(dimethylamino)-1-[[1-[[6-(dimethylamino)-2-methyl-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid is Cc1nc(N(C)C)c2[nH]c(Cn3cccc(NC(=O)C(CC/C=C/C(=O)N(C)C)NC(=O)O)c3=O)nc2n1.

What is the InChIKey of [(E)-7-(dimethylamino)-1-[[1-[[6-(dimethylamino)-2-methyl-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid?

The InChIKey is XTEMGGBXLMAXMD-YRNVUSSQSA-N. The full InChI is InChI=1S/C24H31N9O5/c1-14-25-20-19(21(26-14)32(4)5)29-17(30-20)13-33-12-8-10-16(23(33)36)27-22(35)15(28-24(37)38)9-6-7-11-18(34)31(2)3/h7-8,10-12,15,28H,6,9,13H2,1-5H3,(H,27,35)(H,37,38)(H,25,26,29,30)/b11-7+.

What are the key properties of [(E)-7-(dimethylamino)-1-[[1-[[6-(dimethylamino)-2-methyl-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid?

[(E)-7-(dimethylamino)-1-[[1-[[6-(dimethylamino)-2-methyl-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid has a molecular weight of 525.57 g/mol, XLogP of 0.94, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-7-(dimethylamino)-1-[[1-[[6-(dimethylamino)-2-methyl-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid is sourced from PubChem (CID 146348464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).