[4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-fluoro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphate

C24H31FN5O6P — CID 118886715

About [4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-fluoro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphate

[4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-fluoro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphate (PubChem CID 118886715) has the molecular formula C24H31FN5O6P and a molecular weight of 535.51 g/mol. Its IUPAC name is [4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-fluoro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-fluoro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphate
• PubChem CID: 118886715
• Molecular Formula: C24H31FN5O6P
• Molecular Weight: 535.51 g/mol
• Exact Mass: 535.20
• IUPAC Name: [4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-fluoro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphate
• SMILES: O=C(NC1CCC(OP(=O)(O)O)CC1)c1cnc(N2CC3CC3C2)nc1NCc1ccc(CO)c(F)c1
• InChI: InChI=1S/C24H31FN5O6P/c25-21-7-14(1-2-15(21)13-31)9-26-22-20(10-27-24(29-22)30-11-16-8-17(16)12-30)23(32)28-18-3-5-19(6-4-18)36-37(33,34)35/h1-2,7,10,16-19,31H,3-6,8-9,11-13H2,(H,28,32)(H,26,27,29)(H2,33,34,35)
• InChIKey: QXGXOKMBKGAGSB-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 157.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.51
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	5
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-[[3-fluoro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphate?

The IUPAC name of [4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-fluoro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphate (CID 118886715) is [4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-fluoro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphate.

What is the SMILES notation for [4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-fluoro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphate?

The canonical SMILES for [4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-fluoro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphate is O=C(NC1CCC(OP(=O)(O)O)CC1)c1cnc(N2CC3CC3C2)nc1NCc1ccc(CO)c(F)c1.

What is the InChIKey of [4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-fluoro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphate?

The InChIKey is QXGXOKMBKGAGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN5O6P/c25-21-7-14(1-2-15(21)13-31)9-26-22-20(10-27-24(29-22)30-11-16-8-17(16)12-30)23(32)28-18-3-5-19(6-4-18)36-37(33,34)35/h1-2,7,10,16-19,31H,3-6,8-9,11-13H2,(H,28,32)(H,26,27,29)(H2,33,34,35).

What are the key properties of [4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-fluoro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphate?

[4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-fluoro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphate has a molecular weight of 535.51 g/mol, XLogP of 2.33, 9 rotatable bonds, 5 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-[[3-fluoro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphate is sourced from PubChem (CID 118886715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).