3-[4-(2-cyclopropylethyl)-5-(2-cyclopropylethynyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea

C29H34N6O3 — CID 157466709

About 3-[4-(2-cyclopropylethyl)-5-(2-cyclopropylethynyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea

3-[4-(2-cyclopropylethyl)-5-(2-cyclopropylethynyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea (PubChem CID 157466709) has the molecular formula C29H34N6O3 and a molecular weight of 514.63 g/mol. Its IUPAC name is 3-[4-(2-cyclopropylethyl)-5-(2-cyclopropylethynyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea.

Molecular Properties

• Compound Name: 3-[4-(2-cyclopropylethyl)-5-(2-cyclopropylethynyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea
• PubChem CID: 157466709
• Molecular Formula: C29H34N6O3
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.27
• IUPAC Name: 3-[4-(2-cyclopropylethyl)-5-(2-cyclopropylethynyl)-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(CCC4CC4)c(C#CC4CC4)cn3)nc2C=O)C(=O)C1
• InChI: InChI=1S/C29H34N6O3/c1-33-13-14-35(28(37)18-33)17-24-11-12-27(31-25(24)19-36)34(2)29(38)32-26-15-22(9-7-20-3-4-20)23(16-30-26)10-8-21-5-6-21/h11-12,15-16,19-21H,3-7,9,13-14,17-18H2,1-2H3,(H,30,32,38)
• InChIKey: OMEFNAATDWIJAB-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 98.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[4-(2-cyclopropylethyl)-5-(2-cyclopropylethynyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea (CID 157466709) is 3-[4-(2-cyclopropylethyl)-5-(2-cyclopropylethynyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea.

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

The canonical SMILES for 3-[4-(2-cyclopropylethyl)-5-(2-cyclopropylethynyl)-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(CCC4CC4)c(C#CC4CC4)cn3)nc2C=O)C(=O)C1.

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

The InChIKey is OMEFNAATDWIJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O3/c1-33-13-14-35(28(37)18-33)17-24-11-12-27(31-25(24)19-36)34(2)29(38)32-26-15-22(9-7-20-3-4-20)23(16-30-26)10-8-21-5-6-21/h11-12,15-16,19-21H,3-7,9,13-14,17-18H2,1-2H3,(H,30,32,38).

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

3-[4-(2-cyclopropylethyl)-5-(2-cyclopropylethynyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea has a molecular weight of 514.63 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2-cyclopropylethyl)-5-(2-cyclopropylethynyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea is sourced from PubChem (CID 157466709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).