4-[[4-[[2-(cyclopropylamino)oxycyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzaldehyde;N,1-dimethylpiperidin-4-amine

C27H38F3N7O2 — CID 143578266

About 4-[[4-[[2-(cyclopropylamino)oxycyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzaldehyde;N,1-dimethylpiperidin-4-amine

4-[[4-[[2-(cyclopropylamino)oxycyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzaldehyde;N,1-dimethylpiperidin-4-amine (PubChem CID 143578266) has the molecular formula C27H38F3N7O2 and a molecular weight of 549.64 g/mol. Its IUPAC name is 4-[[4-[[2-(cyclopropylamino)oxycyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzaldehyde;N,1-dimethylpiperidin-4-amine.

Molecular Properties

• Compound Name: 4-[[4-[[2-(cyclopropylamino)oxycyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzaldehyde;N,1-dimethylpiperidin-4-amine
• PubChem CID: 143578266
• Molecular Formula: C27H38F3N7O2
• Molecular Weight: 549.64 g/mol
• Exact Mass: 549.30
• IUPAC Name: 4-[[4-[[2-(cyclopropylamino)oxycyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzaldehyde;N,1-dimethylpiperidin-4-amine
• SMILES: CNC1CCN(C)CC1.O=Cc1ccc(Nc2ncc(C(F)(F)F)c(NC3CCCC3ONC3CC3)n2)cc1
• InChI: InChI=1S/C20H22F3N5O2.C7H16N2/c21-20(22,23)15-10-24-19(25-13-6-4-12(11-29)5-7-13)27-18(15)26-16-2-1-3-17(16)30-28-14-8-9-14;1-8-7-3-5-9(2)6-4-7/h4-7,10-11,14,16-17,28H,1-3,8-9H2,(H2,24,25,26,27);7-8H,3-6H2,1-2H3
• InChIKey: FCNKOUFUOQGOBF-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 103.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.64
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[2-(cyclopropylamino)oxycyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzaldehyde;N,1-dimethylpiperidin-4-amine?

The IUPAC name of 4-[[4-[[2-(cyclopropylamino)oxycyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzaldehyde;N,1-dimethylpiperidin-4-amine (CID 143578266) is 4-[[4-[[2-(cyclopropylamino)oxycyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzaldehyde;N,1-dimethylpiperidin-4-amine.

What is the SMILES notation for 4-[[4-[[2-(cyclopropylamino)oxycyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzaldehyde;N,1-dimethylpiperidin-4-amine?

The canonical SMILES for 4-[[4-[[2-(cyclopropylamino)oxycyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzaldehyde;N,1-dimethylpiperidin-4-amine is CNC1CCN(C)CC1.O=Cc1ccc(Nc2ncc(C(F)(F)F)c(NC3CCCC3ONC3CC3)n2)cc1.

What is the InChIKey of 4-[[4-[[2-(cyclopropylamino)oxycyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzaldehyde;N,1-dimethylpiperidin-4-amine?

The InChIKey is FCNKOUFUOQGOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O2.C7H16N2/c21-20(22,23)15-10-24-19(25-13-6-4-12(11-29)5-7-13)27-18(15)26-16-2-1-3-17(16)30-28-14-8-9-14;1-8-7-3-5-9(2)6-4-7/h4-7,10-11,14,16-17,28H,1-3,8-9H2,(H2,24,25,26,27);7-8H,3-6H2,1-2H3.

What are the key properties of 4-[[4-[[2-(cyclopropylamino)oxycyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzaldehyde;N,1-dimethylpiperidin-4-amine?

4-[[4-[[2-(cyclopropylamino)oxycyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzaldehyde;N,1-dimethylpiperidin-4-amine has a molecular weight of 549.64 g/mol, XLogP of 4.37, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[2-(cyclopropylamino)oxycyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzaldehyde;N,1-dimethylpiperidin-4-amine is sourced from PubChem (CID 143578266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).