4-cyclopropyl-1,2-difluorobenzene;2-[(1S)-4-[(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]-2-(2-hydroxyethoxy)cyclopentyl]oxypropan-2-ol

C26H39F2N5O4S — CID 144805978

About 4-cyclopropyl-1,2-difluorobenzene;2-[(1S)-4-[(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]-2-(2-hydroxyethoxy)cyclopentyl]oxypropan-2-ol

4-cyclopropyl-1,2-difluorobenzene;2-[(1S)-4-[(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]-2-(2-hydroxyethoxy)cyclopentyl]oxypropan-2-ol (PubChem CID 144805978) has the molecular formula C26H39F2N5O4S and a molecular weight of 555.69 g/mol. Its IUPAC name is 4-cyclopropyl-1,2-difluorobenzene;2-[(1S)-4-[(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]-2-(2-hydroxyethoxy)cyclopentyl]oxypropan-2-ol.

Molecular Properties

• Compound Name: 4-cyclopropyl-1,2-difluorobenzene;2-[(1S)-4-[(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]-2-(2-hydroxyethoxy)cyclopentyl]oxypropan-2-ol
• PubChem CID: 144805978
• Molecular Formula: C26H39F2N5O4S
• Molecular Weight: 555.69 g/mol
• Exact Mass: 555.27
• IUPAC Name: 4-cyclopropyl-1,2-difluorobenzene;2-[(1S)-4-[(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]-2-(2-hydroxyethoxy)cyclopentyl]oxypropan-2-ol
• SMILES: CCCSc1nc(N)c(N)c(NC2CC(OCCO)[C@@H](OC(C)(C)O)C2)n1.Fc1ccc(C2CC2)cc1F
• InChI: InChI=1S/C17H31N5O4S.C9H8F2/c1-4-7-27-16-21-14(19)13(18)15(22-16)20-10-8-11(25-6-5-23)12(9-10)26-17(2,3)24;10-8-4-3-7(5-9(8)11)6-1-2-6/h10-12,23-24H,4-9,18H2,1-3H3,(H3,19,20,21,22);3-6H,1-2H2/t10?,11?,12-;/m0./s1
• InChIKey: ORCBDNZVQNTVAB-NCFWSNONSA-N
• XLogP: 4.05
• TPSA: 148.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.69
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-1,2-difluorobenzene;2-[(1S)-4-[(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]-2-(2-hydroxyethoxy)cyclopentyl]oxypropan-2-ol?

The IUPAC name of 4-cyclopropyl-1,2-difluorobenzene;2-[(1S)-4-[(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]-2-(2-hydroxyethoxy)cyclopentyl]oxypropan-2-ol (CID 144805978) is 4-cyclopropyl-1,2-difluorobenzene;2-[(1S)-4-[(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]-2-(2-hydroxyethoxy)cyclopentyl]oxypropan-2-ol.

What is the SMILES notation for 4-cyclopropyl-1,2-difluorobenzene;2-[(1S)-4-[(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]-2-(2-hydroxyethoxy)cyclopentyl]oxypropan-2-ol?

The canonical SMILES for 4-cyclopropyl-1,2-difluorobenzene;2-[(1S)-4-[(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]-2-(2-hydroxyethoxy)cyclopentyl]oxypropan-2-ol is CCCSc1nc(N)c(N)c(NC2CC(OCCO)[C@@H](OC(C)(C)O)C2)n1.Fc1ccc(C2CC2)cc1F.

What is the InChIKey of 4-cyclopropyl-1,2-difluorobenzene;2-[(1S)-4-[(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]-2-(2-hydroxyethoxy)cyclopentyl]oxypropan-2-ol?

The InChIKey is ORCBDNZVQNTVAB-NCFWSNONSA-N. The full InChI is InChI=1S/C17H31N5O4S.C9H8F2/c1-4-7-27-16-21-14(19)13(18)15(22-16)20-10-8-11(25-6-5-23)12(9-10)26-17(2,3)24;10-8-4-3-7(5-9(8)11)6-1-2-6/h10-12,23-24H,4-9,18H2,1-3H3,(H3,19,20,21,22);3-6H,1-2H2/t10?,11?,12-;/m0./s1.

What are the key properties of 4-cyclopropyl-1,2-difluorobenzene;2-[(1S)-4-[(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]-2-(2-hydroxyethoxy)cyclopentyl]oxypropan-2-ol?

4-cyclopropyl-1,2-difluorobenzene;2-[(1S)-4-[(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]-2-(2-hydroxyethoxy)cyclopentyl]oxypropan-2-ol has a molecular weight of 555.69 g/mol, XLogP of 4.05, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclopropyl-1,2-difluorobenzene;2-[(1S)-4-[(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]-2-(2-hydroxyethoxy)cyclopentyl]oxypropan-2-ol is sourced from PubChem (CID 144805978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).