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

C26H31F2N9O3S — CID 169437087

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

3-[(3aR,4S,6R,6aS)-4-(2-azidoethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N-[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine (PubChem CID 169437087) has the molecular formula C26H31F2N9O3S and a molecular weight of 587.66 g/mol. Its IUPAC name is 3-[(3aR,4S,6R,6aS)-4-(2-azidoethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N-[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 3-[(3aR,4S,6R,6aS)-4-(2-azidoethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N-[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine
• PubChem CID: 169437087
• Molecular Formula: C26H31F2N9O3S
• Molecular Weight: 587.66 g/mol
• Exact Mass: 587.22
• IUPAC Name: 3-[(3aR,4S,6R,6aS)-4-(2-azidoethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N-[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine
• SMILES: CCCSc1nc(N[C@H]2C[C@@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCN=[N+]=[N-])[C@H]4OC(C)(C)O[C@H]43)c2n1
• InChI: InChI=1S/C26H31F2N9O3S/c1-4-9-41-25-32-23(31-17-11-14(17)13-5-6-15(27)16(28)10-13)20-24(33-25)37(36-34-20)18-12-19(38-8-7-30-35-29)22-21(18)39-26(2,3)40-22/h5-6,10,14,17-19,21-22H,4,7-9,11-12H2,1-3H3,(H,31,32,33)/t14-,17+,18-,19+,21+,22-/m1/s1
• InChIKey: AUROAXNTNOOGNL-WYNJWVBZSA-N
• XLogP: 5.13
• TPSA: 144.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	587.66
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[(3aR,4S,6R,6aS)-4-(2-azidoethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N-[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine (CID 169437087) is 3-[(3aR,4S,6R,6aS)-4-(2-azidoethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N-[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine.

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

The canonical SMILES for 3-[(3aR,4S,6R,6aS)-4-(2-azidoethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N-[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine is CCCSc1nc(N[C@H]2C[C@@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCN=[N+]=[N-])[C@H]4OC(C)(C)O[C@H]43)c2n1.

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

The InChIKey is AUROAXNTNOOGNL-WYNJWVBZSA-N. The full InChI is InChI=1S/C26H31F2N9O3S/c1-4-9-41-25-32-23(31-17-11-14(17)13-5-6-15(27)16(28)10-13)20-24(33-25)37(36-34-20)18-12-19(38-8-7-30-35-29)22-21(18)39-26(2,3)40-22/h5-6,10,14,17-19,21-22H,4,7-9,11-12H2,1-3H3,(H,31,32,33)/t14-,17+,18-,19+,21+,22-/m1/s1.

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

3-[(3aR,4S,6R,6aS)-4-(2-azidoethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N-[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 587.66 g/mol, XLogP of 5.13, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3aR,4S,6R,6aS)-4-(2-azidoethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N-[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 169437087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).