[4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(4-ethyl-3-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphite

C26H36N5O4P — CID 144722595

About [4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(4-ethyl-3-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphite

[4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(4-ethyl-3-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphite (PubChem CID 144722595) has the molecular formula C26H36N5O4P and a molecular weight of 513.58 g/mol. Its IUPAC name is [4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(4-ethyl-3-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphite.

Molecular Properties

• Compound Name: [4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(4-ethyl-3-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphite
• PubChem CID: 144722595
• Molecular Formula: C26H36N5O4P
• Molecular Weight: 513.58 g/mol
• Exact Mass: 513.25
• IUPAC Name: [4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(4-ethyl-3-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphite
• SMILES: CCc1ccc(CNc2nc(N3CC4CC4C3)ncc2C(=O)NC2CCC(OP(O)O)CC2)cc1C
• InChI: InChI=1S/C26H36N5O4P/c1-3-18-5-4-17(10-16(18)2)12-27-24-23(13-28-26(30-24)31-14-19-11-20(19)15-31)25(32)29-21-6-8-22(9-7-21)35-36(33)34/h4-5,10,13,19-22,33-34H,3,6-9,11-12,14-15H2,1-2H3,(H,29,32)(H,27,28,30)
• InChIKey: FYNOYHPXTXHWMH-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 119.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.58
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(4-ethyl-3-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphite?

The IUPAC name of [4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(4-ethyl-3-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphite (CID 144722595) is [4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(4-ethyl-3-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphite.

What is the SMILES notation for [4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(4-ethyl-3-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphite?

The canonical SMILES for [4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(4-ethyl-3-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphite is CCc1ccc(CNc2nc(N3CC4CC4C3)ncc2C(=O)NC2CCC(OP(O)O)CC2)cc1C.

What is the InChIKey of [4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(4-ethyl-3-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphite?

The InChIKey is FYNOYHPXTXHWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N5O4P/c1-3-18-5-4-17(10-16(18)2)12-27-24-23(13-28-26(30-24)31-14-19-11-20(19)15-31)25(32)29-21-6-8-22(9-7-21)35-36(33)34/h4-5,10,13,19-22,33-34H,3,6-9,11-12,14-15H2,1-2H3,(H,29,32)(H,27,28,30).

What are the key properties of [4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(4-ethyl-3-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphite?

[4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(4-ethyl-3-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphite has a molecular weight of 513.58 g/mol, XLogP of 3.68, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(4-ethyl-3-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphite is sourced from PubChem (CID 144722595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).