3-[(3aR,4S,6R,6aS)-6-(iodomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(1S,2S)-2-phenylcyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine

C25H31IN6O2S — CID 57288131

About 3-[(3aR,4S,6R,6aS)-6-(iodomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(1S,2S)-2-phenylcyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine

3-[(3aR,4S,6R,6aS)-6-(iodomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(1S,2S)-2-phenylcyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine (PubChem CID 57288131) has the molecular formula C25H31IN6O2S and a molecular weight of 606.53 g/mol. Its IUPAC name is 3-[(3aR,4S,6R,6aS)-6-(iodomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(1S,2S)-2-phenylcyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 3-[(3aR,4S,6R,6aS)-6-(iodomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(1S,2S)-2-phenylcyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine
• PubChem CID: 57288131
• Molecular Formula: C25H31IN6O2S
• Molecular Weight: 606.53 g/mol
• Exact Mass: 606.13
• IUPAC Name: 3-[(3aR,4S,6R,6aS)-6-(iodomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(1S,2S)-2-phenylcyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine
• SMILES: CCCSc1nc(N[C@H]2C[C@H]2c2ccccc2)c2nnn([C@H]3C[C@@H](CI)[C@@H]4OC(C)(C)O[C@@H]43)c2n1
• InChI: InChI=1S/C25H31IN6O2S/c1-4-10-35-24-28-22(27-17-12-16(17)14-8-6-5-7-9-14)19-23(29-24)32(31-30-19)18-11-15(13-26)20-21(18)34-25(2,3)33-20/h5-9,15-18,20-21H,4,10-13H2,1-3H3,(H,27,28,29)/t15-,16-,17-,18-,20-,21+/m0/s1
• InChIKey: LDAXVDAFYZRTBT-JPRZGNOKSA-N
• XLogP: 5.21
• TPSA: 86.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.53
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,4S,6R,6aS)-6-(iodomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(1S,2S)-2-phenylcyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine?

The IUPAC name of 3-[(3aR,4S,6R,6aS)-6-(iodomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(1S,2S)-2-phenylcyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine (CID 57288131) is 3-[(3aR,4S,6R,6aS)-6-(iodomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(1S,2S)-2-phenylcyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine.

What is the SMILES notation for 3-[(3aR,4S,6R,6aS)-6-(iodomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(1S,2S)-2-phenylcyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine?

The canonical SMILES for 3-[(3aR,4S,6R,6aS)-6-(iodomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(1S,2S)-2-phenylcyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine is CCCSc1nc(N[C@H]2C[C@H]2c2ccccc2)c2nnn([C@H]3C[C@@H](CI)[C@@H]4OC(C)(C)O[C@@H]43)c2n1.

What is the InChIKey of 3-[(3aR,4S,6R,6aS)-6-(iodomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(1S,2S)-2-phenylcyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine?

The InChIKey is LDAXVDAFYZRTBT-JPRZGNOKSA-N. The full InChI is InChI=1S/C25H31IN6O2S/c1-4-10-35-24-28-22(27-17-12-16(17)14-8-6-5-7-9-14)19-23(29-24)32(31-30-19)18-11-15(13-26)20-21(18)34-25(2,3)33-20/h5-9,15-18,20-21H,4,10-13H2,1-3H3,(H,27,28,29)/t15-,16-,17-,18-,20-,21+/m0/s1.

What are the key properties of 3-[(3aR,4S,6R,6aS)-6-(iodomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(1S,2S)-2-phenylcyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine?

3-[(3aR,4S,6R,6aS)-6-(iodomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(1S,2S)-2-phenylcyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 606.53 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3aR,4S,6R,6aS)-6-(iodomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(1S,2S)-2-phenylcyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 57288131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).