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

C27H34F2N6O3S — CID 121380436

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

3-[(3aR,4S,6R,6aS)-2,2-dimethyl-4-propoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine (PubChem CID 121380436) has the molecular formula C27H34F2N6O3S and a molecular weight of 560.67 g/mol. Its IUPAC name is 3-[(3aR,4S,6R,6aS)-2,2-dimethyl-4-propoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 3-[(3aR,4S,6R,6aS)-2,2-dimethyl-4-propoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine
• PubChem CID: 121380436
• Molecular Formula: C27H34F2N6O3S
• Molecular Weight: 560.67 g/mol
• Exact Mass: 560.24
• IUPAC Name: 3-[(3aR,4S,6R,6aS)-2,2-dimethyl-4-propoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine
• SMILES: CCCO[C@H]1C[C@@H](n2nnc3c(N[C@@H]4C[C@H]4c4ccc(F)c(F)c4)nc(SCCC)nc32)[C@@H]2OC(C)(C)O[C@@H]21
• InChI: InChI=1S/C27H34F2N6O3S/c1-5-9-36-20-13-19(22-23(20)38-27(3,4)37-22)35-25-21(33-34-35)24(31-26(32-25)39-10-6-2)30-18-12-15(18)14-7-8-16(28)17(29)11-14/h7-8,11,15,18-20,22-23H,5-6,9-10,12-13H2,1-4H3,(H,30,31,32)/t15-,18+,19+,20-,22-,23+/m0/s1
• InChIKey: DHSQLKRBSVYXSL-XDGUSUJASA-N
• XLogP: 5.23
• TPSA: 96.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.67
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-[(3aR,4S,6R,6aS)-2,2-dimethyl-4-propoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine (CID 121380436) is 3-[(3aR,4S,6R,6aS)-2,2-dimethyl-4-propoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine.

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

The canonical SMILES for 3-[(3aR,4S,6R,6aS)-2,2-dimethyl-4-propoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine is CCCO[C@H]1C[C@@H](n2nnc3c(N[C@@H]4C[C@H]4c4ccc(F)c(F)c4)nc(SCCC)nc32)[C@@H]2OC(C)(C)O[C@@H]21.

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

The InChIKey is DHSQLKRBSVYXSL-XDGUSUJASA-N. The full InChI is InChI=1S/C27H34F2N6O3S/c1-5-9-36-20-13-19(22-23(20)38-27(3,4)37-22)35-25-21(33-34-35)24(31-26(32-25)39-10-6-2)30-18-12-15(18)14-7-8-16(28)17(29)11-14/h7-8,11,15,18-20,22-23H,5-6,9-10,12-13H2,1-4H3,(H,30,31,32)/t15-,18+,19+,20-,22-,23+/m0/s1.

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

3-[(3aR,4S,6R,6aS)-2,2-dimethyl-4-propoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 560.67 g/mol, XLogP of 5.23, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3aR,4S,6R,6aS)-2,2-dimethyl-4-propoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 121380436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).