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

C26H28F3N7O3 — CID 146620336

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

3-[5-(2-cyclopropylethynyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea (PubChem CID 146620336) has the molecular formula C26H28F3N7O3 and a molecular weight of 543.55 g/mol. Its IUPAC name is 3-[5-(2-cyclopropylethynyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea.

Molecular Properties

• Compound Name: 3-[5-(2-cyclopropylethynyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea
• PubChem CID: 146620336
• Molecular Formula: C26H28F3N7O3
• Molecular Weight: 543.55 g/mol
• Exact Mass: 543.22
• IUPAC Name: 3-[5-(2-cyclopropylethynyl)-4-(2,2,2-trifluoroethylamino)-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(NCC(F)(F)F)c(C#CC4CC4)cn3)nc2C=O)C(=O)C1
• InChI: InChI=1S/C26H28F3N7O3/c1-34-9-10-36(24(38)14-34)13-19-7-8-23(32-21(19)15-37)35(2)25(39)33-22-11-20(31-16-26(27,28)29)18(12-30-22)6-5-17-3-4-17/h7-8,11-12,15,17H,3-4,9-10,13-14,16H2,1-2H3,(H2,30,31,33,39)
• InChIKey: XOSQKDKGKQUXPZ-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 110.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.55
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[5-(2-cyclopropylethynyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea?

The IUPAC name of 3-[5-(2-cyclopropylethynyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea (CID 146620336) is 3-[5-(2-cyclopropylethynyl)-4-(2,2,2-trifluoroethylamino)-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-(2-cyclopropylethynyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea?

The canonical SMILES for 3-[5-(2-cyclopropylethynyl)-4-(2,2,2-trifluoroethylamino)-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(NCC(F)(F)F)c(C#CC4CC4)cn3)nc2C=O)C(=O)C1.

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

The InChIKey is XOSQKDKGKQUXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7O3/c1-34-9-10-36(24(38)14-34)13-19-7-8-23(32-21(19)15-37)35(2)25(39)33-22-11-20(31-16-26(27,28)29)18(12-30-22)6-5-17-3-4-17/h7-8,11-12,15,17H,3-4,9-10,13-14,16H2,1-2H3,(H2,30,31,33,39).

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

3-[5-(2-cyclopropylethynyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea has a molecular weight of 543.55 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(2-cyclopropylethynyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea is sourced from PubChem (CID 146620336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).