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

C27H32F2N6O5S — CID 126725596

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

methyl 2-[[(3aR,4S,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetate (PubChem CID 126725596) has the molecular formula C27H32F2N6O5S and a molecular weight of 590.65 g/mol. Its IUPAC name is methyl 2-[[(3aR,4S,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[[(3aR,4S,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetate
• PubChem CID: 126725596
• Molecular Formula: C27H32F2N6O5S
• Molecular Weight: 590.65 g/mol
• Exact Mass: 590.21
• IUPAC Name: methyl 2-[[(3aR,4S,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetate
• SMILES: CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn(C3C[C@H](OCC(=O)OC)[C@H]4OC(C)(C)O[C@@H]34)c2n1
• InChI: InChI=1S/C27H32F2N6O5S/c1-5-8-41-26-31-24(30-17-10-14(17)13-6-7-15(28)16(29)9-13)21-25(32-26)35(34-33-21)18-11-19(38-12-20(36)37-4)23-22(18)39-27(2,3)40-23/h6-7,9,14,17-19,22-23H,5,8,10-12H2,1-4H3,(H,30,31,32)/t14-,17+,18?,19-,22-,23+/m0/s1
• InChIKey: IXHSTQHSJBTCON-CKLMBJISSA-N
• XLogP: 3.99
• TPSA: 122.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.65
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[(3aR,4S,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetate (CID 126725596) is methyl 2-[[(3aR,4S,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetate.

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

The canonical SMILES for methyl 2-[[(3aR,4S,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetate is CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn(C3C[C@H](OCC(=O)OC)[C@H]4OC(C)(C)O[C@@H]34)c2n1.

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

The InChIKey is IXHSTQHSJBTCON-CKLMBJISSA-N. The full InChI is InChI=1S/C27H32F2N6O5S/c1-5-8-41-26-31-24(30-17-10-14(17)13-6-7-15(28)16(29)9-13)21-25(32-26)35(34-33-21)18-11-19(38-12-20(36)37-4)23-22(18)39-27(2,3)40-23/h6-7,9,14,17-19,22-23H,5,8,10-12H2,1-4H3,(H,30,31,32)/t14-,17+,18?,19-,22-,23+/m0/s1.

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

methyl 2-[[(3aR,4S,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetate has a molecular weight of 590.65 g/mol, XLogP of 3.99, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(3aR,4S,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetate is sourced from PubChem (CID 126725596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).