2-[[cyclopropylidene-[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazol-4-yl]methyl]amino]-5-[(3-fluoroazetidin-1-yl)methyl]-N-(2-methoxyethyl)benzamide

C30H36FN7O3S — CID 70870063

About 2-[[cyclopropylidene-[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazol-4-yl]methyl]amino]-5-[(3-fluoroazetidin-1-yl)methyl]-N-(2-methoxyethyl)benzamide

2-[[cyclopropylidene-[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazol-4-yl]methyl]amino]-5-[(3-fluoroazetidin-1-yl)methyl]-N-(2-methoxyethyl)benzamide (PubChem CID 70870063) has the molecular formula C30H36FN7O3S and a molecular weight of 593.73 g/mol. Its IUPAC name is 2-[[cyclopropylidene-[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazol-4-yl]methyl]amino]-5-[(3-fluoroazetidin-1-yl)methyl]-N-(2-methoxyethyl)benzamide.

Molecular Properties

• Compound Name: 2-[[cyclopropylidene-[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazol-4-yl]methyl]amino]-5-[(3-fluoroazetidin-1-yl)methyl]-N-(2-methoxyethyl)benzamide
• PubChem CID: 70870063
• Molecular Formula: C30H36FN7O3S
• Molecular Weight: 593.73 g/mol
• Exact Mass: 593.26
• IUPAC Name: 2-[[cyclopropylidene-[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazol-4-yl]methyl]amino]-5-[(3-fluoroazetidin-1-yl)methyl]-N-(2-methoxyethyl)benzamide
• SMILES: COCCNC(=O)c1cc(CN2CC(F)C2)ccc1NC(=C1CC1)c1csc(N2CCC(Oc3ncccn3)CC2)n1
• InChI: InChI=1S/C30H36FN7O3S/c1-40-14-11-32-28(39)24-15-20(16-37-17-22(31)18-37)3-6-25(24)35-27(21-4-5-21)26-19-42-30(36-26)38-12-7-23(8-13-38)41-29-33-9-2-10-34-29/h2-3,6,9-10,15,19,22-23,35H,4-5,7-8,11-14,16-18H2,1H3,(H,32,39)
• InChIKey: ORCQVYFUFXIQSW-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 104.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.73
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopropylidene-[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazol-4-yl]methyl]amino]-5-[(3-fluoroazetidin-1-yl)methyl]-N-(2-methoxyethyl)benzamide?

The IUPAC name of 2-[[cyclopropylidene-[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazol-4-yl]methyl]amino]-5-[(3-fluoroazetidin-1-yl)methyl]-N-(2-methoxyethyl)benzamide (CID 70870063) is 2-[[cyclopropylidene-[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazol-4-yl]methyl]amino]-5-[(3-fluoroazetidin-1-yl)methyl]-N-(2-methoxyethyl)benzamide.

What is the SMILES notation for 2-[[cyclopropylidene-[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazol-4-yl]methyl]amino]-5-[(3-fluoroazetidin-1-yl)methyl]-N-(2-methoxyethyl)benzamide?

The canonical SMILES for 2-[[cyclopropylidene-[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazol-4-yl]methyl]amino]-5-[(3-fluoroazetidin-1-yl)methyl]-N-(2-methoxyethyl)benzamide is COCCNC(=O)c1cc(CN2CC(F)C2)ccc1NC(=C1CC1)c1csc(N2CCC(Oc3ncccn3)CC2)n1.

What is the InChIKey of 2-[[cyclopropylidene-[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazol-4-yl]methyl]amino]-5-[(3-fluoroazetidin-1-yl)methyl]-N-(2-methoxyethyl)benzamide?

The InChIKey is ORCQVYFUFXIQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN7O3S/c1-40-14-11-32-28(39)24-15-20(16-37-17-22(31)18-37)3-6-25(24)35-27(21-4-5-21)26-19-42-30(36-26)38-12-7-23(8-13-38)41-29-33-9-2-10-34-29/h2-3,6,9-10,15,19,22-23,35H,4-5,7-8,11-14,16-18H2,1H3,(H,32,39).

What are the key properties of 2-[[cyclopropylidene-[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazol-4-yl]methyl]amino]-5-[(3-fluoroazetidin-1-yl)methyl]-N-(2-methoxyethyl)benzamide?

2-[[cyclopropylidene-[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazol-4-yl]methyl]amino]-5-[(3-fluoroazetidin-1-yl)methyl]-N-(2-methoxyethyl)benzamide has a molecular weight of 593.73 g/mol, XLogP of 4.13, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[cyclopropylidene-[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazol-4-yl]methyl]amino]-5-[(3-fluoroazetidin-1-yl)methyl]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 70870063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).