2-[[(2R,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]oxolan-2-yl]methoxy]ethanol

C23H28F2N6O3S — CID 174081096

About 2-[[(2R,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]oxolan-2-yl]methoxy]ethanol

2-[[(2R,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]oxolan-2-yl]methoxy]ethanol (PubChem CID 174081096) has the molecular formula C23H28F2N6O3S and a molecular weight of 506.58 g/mol. Its IUPAC name is 2-[[(2R,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]oxolan-2-yl]methoxy]ethanol.

Molecular Properties

• Compound Name: 2-[[(2R,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]oxolan-2-yl]methoxy]ethanol
• PubChem CID: 174081096
• Molecular Formula: C23H28F2N6O3S
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.19
• IUPAC Name: 2-[[(2R,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]oxolan-2-yl]methoxy]ethanol
• SMILES: CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@H]3CO[C@@H](COCCO)C3)c2n1
• InChI: InChI=1S/C23H28F2N6O3S/c1-2-7-35-23-27-21(26-19-10-16(19)13-3-4-17(24)18(25)8-13)20-22(28-23)31(30-29-20)14-9-15(34-11-14)12-33-6-5-32/h3-4,8,14-16,19,32H,2,5-7,9-12H2,1H3,(H,26,27,28)/t14-,15-,16+,19-/m1/s1
• InChIKey: VWSCWYLFJPZCIE-OAFZBRQQSA-N
• XLogP: 3.31
• TPSA: 107.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.58
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[(2R,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]oxolan-2-yl]methoxy]ethanol (CID 174081096) is 2-[[(2R,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]oxolan-2-yl]methoxy]ethanol.

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

The canonical SMILES for 2-[[(2R,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]oxolan-2-yl]methoxy]ethanol is CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@H]3CO[C@@H](COCCO)C3)c2n1.

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

The InChIKey is VWSCWYLFJPZCIE-OAFZBRQQSA-N. The full InChI is InChI=1S/C23H28F2N6O3S/c1-2-7-35-23-27-21(26-19-10-16(19)13-3-4-17(24)18(25)8-13)20-22(28-23)31(30-29-20)14-9-15(34-11-14)12-33-6-5-32/h3-4,8,14-16,19,32H,2,5-7,9-12H2,1H3,(H,26,27,28)/t14-,15-,16+,19-/m1/s1.

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

2-[[(2R,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]oxolan-2-yl]methoxy]ethanol has a molecular weight of 506.58 g/mol, XLogP of 3.31, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]oxolan-2-yl]methoxy]ethanol is sourced from PubChem (CID 174081096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).