3-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-1-[6-(dimethoxymethyl)-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea

C25H34N8O5 — CID 138633395

About 3-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-1-[6-(dimethoxymethyl)-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea

3-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-1-[6-(dimethoxymethyl)-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea (PubChem CID 138633395) has the molecular formula C25H34N8O5 and a molecular weight of 526.60 g/mol. Its IUPAC name is 3-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-1-[6-(dimethoxymethyl)-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea.

Molecular Properties

• Compound Name: 3-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-1-[6-(dimethoxymethyl)-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea
• PubChem CID: 138633395
• Molecular Formula: C25H34N8O5
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.27
• IUPAC Name: 3-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-1-[6-(dimethoxymethyl)-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea
• SMILES: COCCNc1cc(NC(=O)N(C)c2ccc(CN3CCN(C)CC3=O)c(C(OC)OC)n2)ncc1C#N
• InChI: InChI=1S/C25H34N8O5/c1-31-9-10-33(22(34)16-31)15-17-6-7-21(30-23(17)24(37-4)38-5)32(2)25(35)29-20-12-19(27-8-11-36-3)18(13-26)14-28-20/h6-7,12,14,24H,8-11,15-16H2,1-5H3,(H2,27,28,29,35)
• InChIKey: OVXJFYHMLOLDFR-UHFFFAOYSA-N
• XLogP: 1.64
• TPSA: 145.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.60
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-1-[6-(dimethoxymethyl)-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea?

The IUPAC name of 3-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-1-[6-(dimethoxymethyl)-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea (CID 138633395) is 3-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-1-[6-(dimethoxymethyl)-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea.

What is the SMILES notation for 3-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-1-[6-(dimethoxymethyl)-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea?

The canonical SMILES for 3-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-1-[6-(dimethoxymethyl)-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea is COCCNc1cc(NC(=O)N(C)c2ccc(CN3CCN(C)CC3=O)c(C(OC)OC)n2)ncc1C#N.

What is the InChIKey of 3-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-1-[6-(dimethoxymethyl)-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea?

The InChIKey is OVXJFYHMLOLDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N8O5/c1-31-9-10-33(22(34)16-31)15-17-6-7-21(30-23(17)24(37-4)38-5)32(2)25(35)29-20-12-19(27-8-11-36-3)18(13-26)14-28-20/h6-7,12,14,24H,8-11,15-16H2,1-5H3,(H2,27,28,29,35).

What are the key properties of 3-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-1-[6-(dimethoxymethyl)-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea?

3-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-1-[6-(dimethoxymethyl)-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea has a molecular weight of 526.60 g/mol, XLogP of 1.64, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-1-[6-(dimethoxymethyl)-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea is sourced from PubChem (CID 138633395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).