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

C23H26N8O4 — CID 146665404

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

3-[5-cyano-4-(oxetan-3-ylamino)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea (PubChem CID 146665404) has the molecular formula C23H26N8O4 and a molecular weight of 478.51 g/mol. Its IUPAC name is 3-[5-cyano-4-(oxetan-3-ylamino)-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-(oxetan-3-ylamino)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea
• PubChem CID: 146665404
• Molecular Formula: C23H26N8O4
• Molecular Weight: 478.51 g/mol
• Exact Mass: 478.21
• IUPAC Name: 3-[5-cyano-4-(oxetan-3-ylamino)-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(NC4COC4)c(C#N)cn3)nc2C=O)C(=O)C1
• InChI: InChI=1S/C23H26N8O4/c1-29-5-6-31(22(33)11-29)10-15-3-4-21(27-19(15)12-32)30(2)23(34)28-20-7-18(16(8-24)9-25-20)26-17-13-35-14-17/h3-4,7,9,12,17H,5-6,10-11,13-14H2,1-2H3,(H2,25,26,28,34)
• InChIKey: QBSHSYMGWGUAQU-UHFFFAOYSA-N
• XLogP: 0.91
• TPSA: 143.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.51
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	2
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-(oxetan-3-ylamino)-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-(oxetan-3-ylamino)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea (CID 146665404) is 3-[5-cyano-4-(oxetan-3-ylamino)-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-(oxetan-3-ylamino)-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-(oxetan-3-ylamino)-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(NC4COC4)c(C#N)cn3)nc2C=O)C(=O)C1.

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

The InChIKey is QBSHSYMGWGUAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O4/c1-29-5-6-31(22(33)11-29)10-15-3-4-21(27-19(15)12-32)30(2)23(34)28-20-7-18(16(8-24)9-25-20)26-17-13-35-14-17/h3-4,7,9,12,17H,5-6,10-11,13-14H2,1-2H3,(H2,25,26,28,34).

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

3-[5-cyano-4-(oxetan-3-ylamino)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea has a molecular weight of 478.51 g/mol, XLogP of 0.91, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-cyano-4-(oxetan-3-ylamino)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea is sourced from PubChem (CID 146665404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).