3-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-1-[6-(1,3-dioxolan-2-yl)-2-pyridinyl]-1-[[(3S)-oxolan-3-yl]methyl]urea

C23H28N6O5 — CID 122573629

About 3-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-1-[6-(1,3-dioxolan-2-yl)-2-pyridinyl]-1-[[(3S)-oxolan-3-yl]methyl]urea

3-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-1-[6-(1,3-dioxolan-2-yl)-2-pyridinyl]-1-[[(3S)-oxolan-3-yl]methyl]urea (PubChem CID 122573629) has the molecular formula C23H28N6O5 and a molecular weight of 468.51 g/mol. Its IUPAC name is 3-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-1-[6-(1,3-dioxolan-2-yl)-2-pyridinyl]-1-[[(3S)-oxolan-3-yl]methyl]urea.

Molecular Properties

• Compound Name: 3-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-1-[6-(1,3-dioxolan-2-yl)-2-pyridinyl]-1-[[(3S)-oxolan-3-yl]methyl]urea
• PubChem CID: 122573629
• Molecular Formula: C23H28N6O5
• Molecular Weight: 468.51 g/mol
• Exact Mass: 468.21
• IUPAC Name: 3-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-1-[6-(1,3-dioxolan-2-yl)-2-pyridinyl]-1-[[(3S)-oxolan-3-yl]methyl]urea
• SMILES: COCCNc1cc(NC(=O)N(C[C@@H]2CCOC2)c2cccc(C3OCCO3)n2)ncc1C#N
• InChI: InChI=1S/C23H28N6O5/c1-31-8-6-25-19-11-20(26-13-17(19)12-24)28-23(30)29(14-16-5-7-32-15-16)21-4-2-3-18(27-21)22-33-9-10-34-22/h2-4,11,13,16,22H,5-10,14-15H2,1H3,(H2,25,26,28,30)/t16-/m0/s1
• InChIKey: YZVLJAXTWZTMSW-INIZCTEOSA-N
• XLogP: 2.53
• TPSA: 130.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.51
LogP ≤ 5	2.53
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 3-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-1-[6-(1,3-dioxolan-2-yl)-2-pyridinyl]-1-[[(3S)-oxolan-3-yl]methyl]urea?

The IUPAC name of 3-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-1-[6-(1,3-dioxolan-2-yl)-2-pyridinyl]-1-[[(3S)-oxolan-3-yl]methyl]urea (CID 122573629) is 3-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-1-[6-(1,3-dioxolan-2-yl)-2-pyridinyl]-1-[[(3S)-oxolan-3-yl]methyl]urea.

What is the SMILES notation for 3-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-1-[6-(1,3-dioxolan-2-yl)-2-pyridinyl]-1-[[(3S)-oxolan-3-yl]methyl]urea?

The canonical SMILES for 3-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-1-[6-(1,3-dioxolan-2-yl)-2-pyridinyl]-1-[[(3S)-oxolan-3-yl]methyl]urea is COCCNc1cc(NC(=O)N(C[C@@H]2CCOC2)c2cccc(C3OCCO3)n2)ncc1C#N.

What is the InChIKey of 3-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-1-[6-(1,3-dioxolan-2-yl)-2-pyridinyl]-1-[[(3S)-oxolan-3-yl]methyl]urea?

The InChIKey is YZVLJAXTWZTMSW-INIZCTEOSA-N. The full InChI is InChI=1S/C23H28N6O5/c1-31-8-6-25-19-11-20(26-13-17(19)12-24)28-23(30)29(14-16-5-7-32-15-16)21-4-2-3-18(27-21)22-33-9-10-34-22/h2-4,11,13,16,22H,5-10,14-15H2,1H3,(H2,25,26,28,30)/t16-/m0/s1.

What are the key properties of 3-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-1-[6-(1,3-dioxolan-2-yl)-2-pyridinyl]-1-[[(3S)-oxolan-3-yl]methyl]urea?

3-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-1-[6-(1,3-dioxolan-2-yl)-2-pyridinyl]-1-[[(3S)-oxolan-3-yl]methyl]urea has a molecular weight of 468.51 g/mol, XLogP of 2.53, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-1-[6-(1,3-dioxolan-2-yl)-2-pyridinyl]-1-[[(3S)-oxolan-3-yl]methyl]urea is sourced from PubChem (CID 122573629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).