cis-(1R,2S)-4-[4-[5-diazenyl-6-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-2-propylsulfanylpyrimidin-4-yl]butyl]-2-fluorocyclopentan-1-ol

C25H32F3N5OS — CID 144529015

About cis-(1R,2S)-4-[4-[5-diazenyl-6-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-2-propylsulfanylpyrimidin-4-yl]butyl]-2-fluorocyclopentan-1-ol

cis-(1R,2S)-4-[4-[5-diazenyl-6-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-2-propylsulfanylpyrimidin-4-yl]butyl]-2-fluorocyclopentan-1-ol (PubChem CID 144529015) has the molecular formula C25H32F3N5OS and a molecular weight of 507.63 g/mol. Its IUPAC name is cis-(1R,2S)-4-[4-[5-diazenyl-6-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-2-propylsulfanylpyrimidin-4-yl]butyl]-2-fluorocyclopentan-1-ol.

Molecular Properties

• Compound Name: cis-(1R,2S)-4-[4-[5-diazenyl-6-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-2-propylsulfanylpyrimidin-4-yl]butyl]-2-fluorocyclopentan-1-ol
• PubChem CID: 144529015
• Molecular Formula: C25H32F3N5OS
• Molecular Weight: 507.63 g/mol
• Exact Mass: 507.23
• IUPAC Name: cis-(1R,2S)-4-[4-[5-diazenyl-6-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-2-propylsulfanylpyrimidin-4-yl]butyl]-2-fluorocyclopentan-1-ol
• SMILES: [H]/N=N/c1c(CCCCC2C[C@@H](O)[C@@H](F)C2)nc(SCCC)nc1N[C@@H]1C[C@H]1c1ccc(F)c(F)c1
• InChI: InChI=1S/C25H32F3N5OS/c1-2-9-35-25-31-20(6-4-3-5-14-10-19(28)22(34)11-14)23(33-29)24(32-25)30-21-13-16(21)15-7-8-17(26)18(27)12-15/h7-8,12,14,16,19,21-22,29,34H,2-6,9-11,13H2,1H3,(H,30,31,32)/b33-29+/t14?,16-,19-,21+,22+/m0/s1
• InChIKey: VCIBZZXVACXWSG-MXLHBXSPSA-N
• XLogP: 6.71
• TPSA: 94.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.63
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-4-[4-[5-diazenyl-6-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-2-propylsulfanylpyrimidin-4-yl]butyl]-2-fluorocyclopentan-1-ol?

The IUPAC name of cis-(1R,2S)-4-[4-[5-diazenyl-6-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-2-propylsulfanylpyrimidin-4-yl]butyl]-2-fluorocyclopentan-1-ol (CID 144529015) is cis-(1R,2S)-4-[4-[5-diazenyl-6-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-2-propylsulfanylpyrimidin-4-yl]butyl]-2-fluorocyclopentan-1-ol.

What is the SMILES notation for cis-(1R,2S)-4-[4-[5-diazenyl-6-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-2-propylsulfanylpyrimidin-4-yl]butyl]-2-fluorocyclopentan-1-ol?

The canonical SMILES for cis-(1R,2S)-4-[4-[5-diazenyl-6-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-2-propylsulfanylpyrimidin-4-yl]butyl]-2-fluorocyclopentan-1-ol is [H]/N=N/c1c(CCCCC2C[C@@H](O)[C@@H](F)C2)nc(SCCC)nc1N[C@@H]1C[C@H]1c1ccc(F)c(F)c1.

What is the InChIKey of cis-(1R,2S)-4-[4-[5-diazenyl-6-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-2-propylsulfanylpyrimidin-4-yl]butyl]-2-fluorocyclopentan-1-ol?

The InChIKey is VCIBZZXVACXWSG-MXLHBXSPSA-N. The full InChI is InChI=1S/C25H32F3N5OS/c1-2-9-35-25-31-20(6-4-3-5-14-10-19(28)22(34)11-14)23(33-29)24(32-25)30-21-13-16(21)15-7-8-17(26)18(27)12-15/h7-8,12,14,16,19,21-22,29,34H,2-6,9-11,13H2,1H3,(H,30,31,32)/b33-29+/t14?,16-,19-,21+,22+/m0/s1.

What are the key properties of cis-(1R,2S)-4-[4-[5-diazenyl-6-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-2-propylsulfanylpyrimidin-4-yl]butyl]-2-fluorocyclopentan-1-ol?

cis-(1R,2S)-4-[4-[5-diazenyl-6-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-2-propylsulfanylpyrimidin-4-yl]butyl]-2-fluorocyclopentan-1-ol has a molecular weight of 507.63 g/mol, XLogP of 6.71, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,2S)-4-[4-[5-diazenyl-6-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-2-propylsulfanylpyrimidin-4-yl]butyl]-2-fluorocyclopentan-1-ol is sourced from PubChem (CID 144529015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).