(3aS,4R,6aR)-6-[5-butylsulfanyl-7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol

C25H30F2N6O3S — CID 91221293

About (3aS,4R,6aR)-6-[5-butylsulfanyl-7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol

(3aS,4R,6aR)-6-[5-butylsulfanyl-7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol (PubChem CID 91221293) has the molecular formula C25H30F2N6O3S and a molecular weight of 532.62 g/mol. Its IUPAC name is (3aS,4R,6aR)-6-[5-butylsulfanyl-7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol.

Molecular Properties

• Compound Name: (3aS,4R,6aR)-6-[5-butylsulfanyl-7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
• PubChem CID: 91221293
• Molecular Formula: C25H30F2N6O3S
• Molecular Weight: 532.62 g/mol
• Exact Mass: 532.21
• IUPAC Name: (3aS,4R,6aR)-6-[5-butylsulfanyl-7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
• SMILES: CCCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn(C3C[C@@H](O)[C@@H]4OC(C)(C)O[C@H]34)c2n1
• InChI: InChI=1S/C25H30F2N6O3S/c1-4-5-8-37-24-29-22(28-16-10-13(16)12-6-7-14(26)15(27)9-12)19-23(30-24)33(32-31-19)17-11-18(34)21-20(17)35-25(2,3)36-21/h6-7,9,13,16-18,20-21,34H,4-5,8,10-11H2,1-3H3,(H,28,29,30)/t13-,16+,17?,18+,20+,21-/m0/s1
• InChIKey: GBFNCPPNKPDQLB-RAUPMKCGSA-N
• XLogP: 4.19
• TPSA: 107.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.62
LogP ≤ 5	4.19
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 (3aS,4R,6aR)-6-[5-butylsulfanyl-7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?

The IUPAC name of (3aS,4R,6aR)-6-[5-butylsulfanyl-7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol (CID 91221293) is (3aS,4R,6aR)-6-[5-butylsulfanyl-7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol.

What is the SMILES notation for (3aS,4R,6aR)-6-[5-butylsulfanyl-7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?

The canonical SMILES for (3aS,4R,6aR)-6-[5-butylsulfanyl-7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol is CCCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn(C3C[C@@H](O)[C@@H]4OC(C)(C)O[C@H]34)c2n1.

What is the InChIKey of (3aS,4R,6aR)-6-[5-butylsulfanyl-7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?

The InChIKey is GBFNCPPNKPDQLB-RAUPMKCGSA-N. The full InChI is InChI=1S/C25H30F2N6O3S/c1-4-5-8-37-24-29-22(28-16-10-13(16)12-6-7-14(26)15(27)9-12)19-23(30-24)33(32-31-19)17-11-18(34)21-20(17)35-25(2,3)36-21/h6-7,9,13,16-18,20-21,34H,4-5,8,10-11H2,1-3H3,(H,28,29,30)/t13-,16+,17?,18+,20+,21-/m0/s1.

What are the key properties of (3aS,4R,6aR)-6-[5-butylsulfanyl-7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?

(3aS,4R,6aR)-6-[5-butylsulfanyl-7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol has a molecular weight of 532.62 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4R,6aR)-6-[5-butylsulfanyl-7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol is sourced from PubChem (CID 91221293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).