2-[3-[amino-(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]cyclopentyl]oxyethanol;4-cyclopropyl-1,2-difluorobenzene;methanol

C24H38F2N6O3S — CID 144552802

About 2-[3-[amino-(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]cyclopentyl]oxyethanol;4-cyclopropyl-1,2-difluorobenzene;methanol

2-[3-[amino-(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]cyclopentyl]oxyethanol;4-cyclopropyl-1,2-difluorobenzene;methanol (PubChem CID 144552802) has the molecular formula C24H38F2N6O3S and a molecular weight of 528.67 g/mol. Its IUPAC name is 2-[3-[amino-(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]cyclopentyl]oxyethanol;4-cyclopropyl-1,2-difluorobenzene;methanol.

Molecular Properties

• Compound Name: 2-[3-[amino-(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]cyclopentyl]oxyethanol;4-cyclopropyl-1,2-difluorobenzene;methanol
• PubChem CID: 144552802
• Molecular Formula: C24H38F2N6O3S
• Molecular Weight: 528.67 g/mol
• Exact Mass: 528.27
• IUPAC Name: 2-[3-[amino-(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]cyclopentyl]oxyethanol;4-cyclopropyl-1,2-difluorobenzene;methanol
• SMILES: CCCSc1nc(N)c(N)c(N(N)C2CCC(OCCO)C2)n1.CO.Fc1ccc(C2CC2)cc1F
• InChI: InChI=1S/C14H26N6O2S.C9H8F2.CH4O/c1-2-7-23-14-18-12(16)11(15)13(19-14)20(17)9-3-4-10(8-9)22-6-5-21;10-8-4-3-7(5-9(8)11)6-1-2-6;1-2/h9-10,21H,2-8,15,17H2,1H3,(H2,16,18,19);3-6H,1-2H2;2H,1H3
• InChIKey: HVBFODAEIBKKDP-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 156.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.67
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[amino-(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]cyclopentyl]oxyethanol;4-cyclopropyl-1,2-difluorobenzene;methanol?

The IUPAC name of 2-[3-[amino-(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]cyclopentyl]oxyethanol;4-cyclopropyl-1,2-difluorobenzene;methanol (CID 144552802) is 2-[3-[amino-(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]cyclopentyl]oxyethanol;4-cyclopropyl-1,2-difluorobenzene;methanol.

What is the SMILES notation for 2-[3-[amino-(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]cyclopentyl]oxyethanol;4-cyclopropyl-1,2-difluorobenzene;methanol?

The canonical SMILES for 2-[3-[amino-(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]cyclopentyl]oxyethanol;4-cyclopropyl-1,2-difluorobenzene;methanol is CCCSc1nc(N)c(N)c(N(N)C2CCC(OCCO)C2)n1.CO.Fc1ccc(C2CC2)cc1F.

What is the InChIKey of 2-[3-[amino-(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]cyclopentyl]oxyethanol;4-cyclopropyl-1,2-difluorobenzene;methanol?

The InChIKey is HVBFODAEIBKKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N6O2S.C9H8F2.CH4O/c1-2-7-23-14-18-12(16)11(15)13(19-14)20(17)9-3-4-10(8-9)22-6-5-21;10-8-4-3-7(5-9(8)11)6-1-2-6;1-2/h9-10,21H,2-8,15,17H2,1H3,(H2,16,18,19);3-6H,1-2H2;2H,1H3.

What are the key properties of 2-[3-[amino-(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]cyclopentyl]oxyethanol;4-cyclopropyl-1,2-difluorobenzene;methanol?

2-[3-[amino-(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]cyclopentyl]oxyethanol;4-cyclopropyl-1,2-difluorobenzene;methanol has a molecular weight of 528.67 g/mol, XLogP of 3.20, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[amino-(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]cyclopentyl]oxyethanol;4-cyclopropyl-1,2-difluorobenzene;methanol is sourced from PubChem (CID 144552802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).