3-[3-[5-diazenyl-6-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-2-propylsulfanylpyrimidin-4-yl]propyl]-4,5-dimethylidenecyclopentane-1,2-diol

C26H31F2N5O2S — CID 123245173

About 3-[3-[5-diazenyl-6-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-2-propylsulfanylpyrimidin-4-yl]propyl]-4,5-dimethylidenecyclopentane-1,2-diol

3-[3-[5-diazenyl-6-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-2-propylsulfanylpyrimidin-4-yl]propyl]-4,5-dimethylidenecyclopentane-1,2-diol (PubChem CID 123245173) has the molecular formula C26H31F2N5O2S and a molecular weight of 515.63 g/mol. Its IUPAC name is 3-[3-[5-diazenyl-6-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-2-propylsulfanylpyrimidin-4-yl]propyl]-4,5-dimethylidenecyclopentane-1,2-diol.

Molecular Properties

• Compound Name: 3-[3-[5-diazenyl-6-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-2-propylsulfanylpyrimidin-4-yl]propyl]-4,5-dimethylidenecyclopentane-1,2-diol
• PubChem CID: 123245173
• Molecular Formula: C26H31F2N5O2S
• Molecular Weight: 515.63 g/mol
• Exact Mass: 515.22
• IUPAC Name: 3-[3-[5-diazenyl-6-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-2-propylsulfanylpyrimidin-4-yl]propyl]-4,5-dimethylidenecyclopentane-1,2-diol
• SMILES: [H]/N=N/c1c(CCCC2C(=C)C(=C)C(O)C2O)nc(SCCC)nc1NC1CC1c1ccc(F)c(F)c1
• InChI: InChI=1S/C26H31F2N5O2S/c1-4-10-36-26-31-20(7-5-6-16-13(2)14(3)23(34)24(16)35)22(33-29)25(32-26)30-21-12-17(21)15-8-9-18(27)19(28)11-15/h8-9,11,16-17,21,23-24,29,34-35H,2-7,10,12H2,1H3,(H,30,31,32)/b33-29+
• InChIKey: GQQYEFOIQPRBID-XPXRSFDGSA-N
• XLogP: 5.67
• TPSA: 114.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.63
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 3-[3-[5-diazenyl-6-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-2-propylsulfanylpyrimidin-4-yl]propyl]-4,5-dimethylidenecyclopentane-1,2-diol?

The IUPAC name of 3-[3-[5-diazenyl-6-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-2-propylsulfanylpyrimidin-4-yl]propyl]-4,5-dimethylidenecyclopentane-1,2-diol (CID 123245173) is 3-[3-[5-diazenyl-6-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-2-propylsulfanylpyrimidin-4-yl]propyl]-4,5-dimethylidenecyclopentane-1,2-diol.

What is the SMILES notation for 3-[3-[5-diazenyl-6-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-2-propylsulfanylpyrimidin-4-yl]propyl]-4,5-dimethylidenecyclopentane-1,2-diol?

The canonical SMILES for 3-[3-[5-diazenyl-6-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-2-propylsulfanylpyrimidin-4-yl]propyl]-4,5-dimethylidenecyclopentane-1,2-diol is [H]/N=N/c1c(CCCC2C(=C)C(=C)C(O)C2O)nc(SCCC)nc1NC1CC1c1ccc(F)c(F)c1.

What is the InChIKey of 3-[3-[5-diazenyl-6-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-2-propylsulfanylpyrimidin-4-yl]propyl]-4,5-dimethylidenecyclopentane-1,2-diol?

The InChIKey is GQQYEFOIQPRBID-XPXRSFDGSA-N. The full InChI is InChI=1S/C26H31F2N5O2S/c1-4-10-36-26-31-20(7-5-6-16-13(2)14(3)23(34)24(16)35)22(33-29)25(32-26)30-21-12-17(21)15-8-9-18(27)19(28)11-15/h8-9,11,16-17,21,23-24,29,34-35H,2-7,10,12H2,1H3,(H,30,31,32)/b33-29+.

What are the key properties of 3-[3-[5-diazenyl-6-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-2-propylsulfanylpyrimidin-4-yl]propyl]-4,5-dimethylidenecyclopentane-1,2-diol?

3-[3-[5-diazenyl-6-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-2-propylsulfanylpyrimidin-4-yl]propyl]-4,5-dimethylidenecyclopentane-1,2-diol has a molecular weight of 515.63 g/mol, XLogP of 5.67, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[5-diazenyl-6-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-2-propylsulfanylpyrimidin-4-yl]propyl]-4,5-dimethylidenecyclopentane-1,2-diol is sourced from PubChem (CID 123245173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).