2-[(1S,4R)-4-[7-[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopent-2-en-1-yl]oxyethanol

C23H26F2N6O2S — CID 86291255

About 2-[(1S,4R)-4-[7-[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopent-2-en-1-yl]oxyethanol

2-[(1S,4R)-4-[7-[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopent-2-en-1-yl]oxyethanol (PubChem CID 86291255) has the molecular formula C23H26F2N6O2S and a molecular weight of 488.56 g/mol. Its IUPAC name is 2-[(1S,4R)-4-[7-[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopent-2-en-1-yl]oxyethanol.

Molecular Properties

• Compound Name: 2-[(1S,4R)-4-[7-[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopent-2-en-1-yl]oxyethanol
• PubChem CID: 86291255
• Molecular Formula: C23H26F2N6O2S
• Molecular Weight: 488.56 g/mol
• Exact Mass: 488.18
• IUPAC Name: 2-[(1S,4R)-4-[7-[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopent-2-en-1-yl]oxyethanol
• SMILES: CCCSc1nc(N[C@H]2C[C@@H]2c2ccc(F)c(F)c2)c2nnn([C@H]3C=C[C@@H](OCCO)C3)c2n1
• InChI: InChI=1S/C23H26F2N6O2S/c1-2-9-34-23-27-21(26-19-12-16(19)13-3-6-17(24)18(25)10-13)20-22(28-23)31(30-29-20)14-4-5-15(11-14)33-8-7-32/h3-6,10,14-16,19,32H,2,7-9,11-12H2,1H3,(H,26,27,28)/t14-,15+,16+,19-/m0/s1
• InChIKey: YZLNCXTWHKASCS-MKSNKDDYSA-N
• XLogP: 3.85
• TPSA: 97.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.56
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4R)-4-[7-[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopent-2-en-1-yl]oxyethanol?

The IUPAC name of 2-[(1S,4R)-4-[7-[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopent-2-en-1-yl]oxyethanol (CID 86291255) is 2-[(1S,4R)-4-[7-[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopent-2-en-1-yl]oxyethanol.

What is the SMILES notation for 2-[(1S,4R)-4-[7-[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopent-2-en-1-yl]oxyethanol?

The canonical SMILES for 2-[(1S,4R)-4-[7-[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopent-2-en-1-yl]oxyethanol is CCCSc1nc(N[C@H]2C[C@@H]2c2ccc(F)c(F)c2)c2nnn([C@H]3C=C[C@@H](OCCO)C3)c2n1.

What is the InChIKey of 2-[(1S,4R)-4-[7-[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopent-2-en-1-yl]oxyethanol?

The InChIKey is YZLNCXTWHKASCS-MKSNKDDYSA-N. The full InChI is InChI=1S/C23H26F2N6O2S/c1-2-9-34-23-27-21(26-19-12-16(19)13-3-6-17(24)18(25)10-13)20-22(28-23)31(30-29-20)14-4-5-15(11-14)33-8-7-32/h3-6,10,14-16,19,32H,2,7-9,11-12H2,1H3,(H,26,27,28)/t14-,15+,16+,19-/m0/s1.

What are the key properties of 2-[(1S,4R)-4-[7-[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopent-2-en-1-yl]oxyethanol?

2-[(1S,4R)-4-[7-[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopent-2-en-1-yl]oxyethanol has a molecular weight of 488.56 g/mol, XLogP of 3.85, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,4R)-4-[7-[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopent-2-en-1-yl]oxyethanol is sourced from PubChem (CID 86291255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).