3-[5-cyano-4-(oxan-2-ylmethoxy)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea

C26H31N7O5 — CID 146620335

About 3-[5-cyano-4-(oxan-2-ylmethoxy)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea

3-[5-cyano-4-(oxan-2-ylmethoxy)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea (PubChem CID 146620335) has the molecular formula C26H31N7O5 and a molecular weight of 521.58 g/mol. Its IUPAC name is 3-[5-cyano-4-(oxan-2-ylmethoxy)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea.

Molecular Properties

• Compound Name: 3-[5-cyano-4-(oxan-2-ylmethoxy)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea
• PubChem CID: 146620335
• Molecular Formula: C26H31N7O5
• Molecular Weight: 521.58 g/mol
• Exact Mass: 521.24
• IUPAC Name: 3-[5-cyano-4-(oxan-2-ylmethoxy)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea
• SMILES: CN1CCN(Cc2ccc(N(C)C(=O)Nc3cc(OCC4CCCCO4)c(C#N)cn3)nc2C=O)C(=O)C1
• InChI: InChI=1S/C26H31N7O5/c1-31-8-9-33(25(35)15-31)14-18-6-7-24(29-21(18)16-34)32(2)26(36)30-23-11-22(19(12-27)13-28-23)38-17-20-5-3-4-10-37-20/h6-7,11,13,16,20H,3-5,8-10,14-15,17H2,1-2H3,(H,28,30,36)
• InChIKey: LTPFIRXPMREBRA-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 140.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.58
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[5-cyano-4-(oxan-2-ylmethoxy)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea (CID 146620335) is 3-[5-cyano-4-(oxan-2-ylmethoxy)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea.

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

The canonical SMILES for 3-[5-cyano-4-(oxan-2-ylmethoxy)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea is CN1CCN(Cc2ccc(N(C)C(=O)Nc3cc(OCC4CCCCO4)c(C#N)cn3)nc2C=O)C(=O)C1.

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

The InChIKey is LTPFIRXPMREBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O5/c1-31-8-9-33(25(35)15-31)14-18-6-7-24(29-21(18)16-34)32(2)26(36)30-23-11-22(19(12-27)13-28-23)38-17-20-5-3-4-10-37-20/h6-7,11,13,16,20H,3-5,8-10,14-15,17H2,1-2H3,(H,28,30,36).

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

3-[5-cyano-4-(oxan-2-ylmethoxy)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea has a molecular weight of 521.58 g/mol, XLogP of 2.05, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-cyano-4-(oxan-2-ylmethoxy)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea is sourced from PubChem (CID 146620335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).