6-[3-[5-diazenyl-6-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-2-propylsulfanylpyrimidin-4-yl]propyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,5-diol

C27H35F2N5O4S — CID 123171800

About 6-[3-[5-diazenyl-6-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-2-propylsulfanylpyrimidin-4-yl]propyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,5-diol

6-[3-[5-diazenyl-6-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-2-propylsulfanylpyrimidin-4-yl]propyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,5-diol (PubChem CID 123171800) has the molecular formula C27H35F2N5O4S and a molecular weight of 563.67 g/mol. Its IUPAC name is 6-[3-[5-diazenyl-6-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-2-propylsulfanylpyrimidin-4-yl]propyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,5-diol.

Molecular Properties

• Compound Name: 6-[3-[5-diazenyl-6-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-2-propylsulfanylpyrimidin-4-yl]propyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,5-diol
• PubChem CID: 123171800
• Molecular Formula: C27H35F2N5O4S
• Molecular Weight: 563.67 g/mol
• Exact Mass: 563.24
• IUPAC Name: 6-[3-[5-diazenyl-6-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-2-propylsulfanylpyrimidin-4-yl]propyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,5-diol
• SMILES: [H]/N=N/c1c(CCCC2C(O)C(O)C3OC(C)(C)OC23)nc(SCCC)nc1NC1CC1c1ccc(F)c(F)c1
• InChI: InChI=1S/C27H35F2N5O4S/c1-4-10-39-26-32-18(7-5-6-14-21(35)22(36)24-23(14)37-27(2,3)38-24)20(34-30)25(33-26)31-19-12-15(19)13-8-9-16(28)17(29)11-13/h8-9,11,14-15,19,21-24,30,35-36H,4-7,10,12H2,1-3H3,(H,31,32,33)/b34-30+
• InChIKey: BWXUCYNOXFFNOI-VBMGMRCRSA-N
• XLogP: 5.08
• TPSA: 132.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.67
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-[5-diazenyl-6-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-2-propylsulfanylpyrimidin-4-yl]propyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,5-diol?

The IUPAC name of 6-[3-[5-diazenyl-6-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-2-propylsulfanylpyrimidin-4-yl]propyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,5-diol (CID 123171800) is 6-[3-[5-diazenyl-6-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-2-propylsulfanylpyrimidin-4-yl]propyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,5-diol.

What is the SMILES notation for 6-[3-[5-diazenyl-6-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-2-propylsulfanylpyrimidin-4-yl]propyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,5-diol?

The canonical SMILES for 6-[3-[5-diazenyl-6-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-2-propylsulfanylpyrimidin-4-yl]propyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,5-diol is [H]/N=N/c1c(CCCC2C(O)C(O)C3OC(C)(C)OC23)nc(SCCC)nc1NC1CC1c1ccc(F)c(F)c1.

What is the InChIKey of 6-[3-[5-diazenyl-6-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-2-propylsulfanylpyrimidin-4-yl]propyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,5-diol?

The InChIKey is BWXUCYNOXFFNOI-VBMGMRCRSA-N. The full InChI is InChI=1S/C27H35F2N5O4S/c1-4-10-39-26-32-18(7-5-6-14-21(35)22(36)24-23(14)37-27(2,3)38-24)20(34-30)25(33-26)31-19-12-15(19)13-8-9-16(28)17(29)11-13/h8-9,11,14-15,19,21-24,30,35-36H,4-7,10,12H2,1-3H3,(H,31,32,33)/b34-30+.

What are the key properties of 6-[3-[5-diazenyl-6-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-2-propylsulfanylpyrimidin-4-yl]propyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,5-diol?

6-[3-[5-diazenyl-6-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-2-propylsulfanylpyrimidin-4-yl]propyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,5-diol has a molecular weight of 563.67 g/mol, XLogP of 5.08, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[5-diazenyl-6-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-2-propylsulfanylpyrimidin-4-yl]propyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,5-diol is sourced from PubChem (CID 123171800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).