(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanal

C28H31F3N6O4 — CID 91195129

About (2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanal

(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanal (PubChem CID 91195129) has the molecular formula C28H31F3N6O4 and a molecular weight of 572.59 g/mol. Its IUPAC name is (2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanal.

Molecular Properties

• Compound Name: (2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanal
• PubChem CID: 91195129
• Molecular Formula: C28H31F3N6O4
• Molecular Weight: 572.59 g/mol
• Exact Mass: 572.24
• IUPAC Name: (2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanal
• SMILES: O=C[C@H](Cc1ccccc1)NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1
• InChI: InChI=1S/C28H31F3N6O4/c29-28(30,31)41-25-9-5-4-8-21(25)16-33-27-34-17-24(37(39)40)26(36-27)32-15-20-10-12-22(13-11-20)35-23(18-38)14-19-6-2-1-3-7-19/h1-9,17-18,20,22-23,35H,10-16H2,(H2,32,33,34,36)/t20?,22?,23-/m0/s1
• InChIKey: QAJOIYVLAXLKHH-SDVLMSEASA-N
• XLogP: 5.27
• TPSA: 131.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.59
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanal?

The IUPAC name of (2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanal (CID 91195129) is (2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanal.

What is the SMILES notation for (2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanal?

The canonical SMILES for (2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanal is O=C[C@H](Cc1ccccc1)NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.

What is the InChIKey of (2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanal?

The InChIKey is QAJOIYVLAXLKHH-SDVLMSEASA-N. The full InChI is InChI=1S/C28H31F3N6O4/c29-28(30,31)41-25-9-5-4-8-21(25)16-33-27-34-17-24(37(39)40)26(36-27)32-15-20-10-12-22(13-11-20)35-23(18-38)14-19-6-2-1-3-7-19/h1-9,17-18,20,22-23,35H,10-16H2,(H2,32,33,34,36)/t20?,22?,23-/m0/s1.

What are the key properties of (2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanal?

(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanal has a molecular weight of 572.59 g/mol, XLogP of 5.27, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanal is sourced from PubChem (CID 91195129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).