7-[(3aR,6R,6aS)-4-[2-[6-(difluoromethyl)-5-fluoro-4-methylisoquinolin-8-yl]ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine

C27H26F3N5O2 — CID 163281990

About 7-[(3aR,6R,6aS)-4-[2-[6-(difluoromethyl)-5-fluoro-4-methylisoquinolin-8-yl]ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine

7-[(3aR,6R,6aS)-4-[2-[6-(difluoromethyl)-5-fluoro-4-methylisoquinolin-8-yl]ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 163281990) has the molecular formula C27H26F3N5O2 and a molecular weight of 509.53 g/mol. Its IUPAC name is 7-[(3aR,6R,6aS)-4-[2-[6-(difluoromethyl)-5-fluoro-4-methylisoquinolin-8-yl]ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 7-[(3aR,6R,6aS)-4-[2-[6-(difluoromethyl)-5-fluoro-4-methylisoquinolin-8-yl]ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 163281990
• Molecular Formula: C27H26F3N5O2
• Molecular Weight: 509.53 g/mol
• Exact Mass: 509.20
• IUPAC Name: 7-[(3aR,6R,6aS)-4-[2-[6-(difluoromethyl)-5-fluoro-4-methylisoquinolin-8-yl]ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: Cc1cncc2c(CCC3=C[C@@H](n4ccc5c(N)ncnc54)[C@@H]4OC(C)(C)O[C@H]34)cc(C(F)F)c(F)c12
• InChI: InChI=1S/C27H26F3N5O2/c1-13-10-32-11-18-14(8-17(24(29)30)21(28)20(13)18)4-5-15-9-19(23-22(15)36-27(2,3)37-23)35-7-6-16-25(31)33-12-34-26(16)35/h6-12,19,22-24H,4-5H2,1-3H3,(H2,31,33,34)/t19-,22-,23+/m1/s1
• InChIKey: LLKVVXUSXXRHDZ-PTUXOGIPSA-N
• XLogP: 5.58
• TPSA: 88.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.53
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(3aR,6R,6aS)-4-[2-[6-(difluoromethyl)-5-fluoro-4-methylisoquinolin-8-yl]ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 7-[(3aR,6R,6aS)-4-[2-[6-(difluoromethyl)-5-fluoro-4-methylisoquinolin-8-yl]ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 163281990) is 7-[(3aR,6R,6aS)-4-[2-[6-(difluoromethyl)-5-fluoro-4-methylisoquinolin-8-yl]ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 7-[(3aR,6R,6aS)-4-[2-[6-(difluoromethyl)-5-fluoro-4-methylisoquinolin-8-yl]ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 7-[(3aR,6R,6aS)-4-[2-[6-(difluoromethyl)-5-fluoro-4-methylisoquinolin-8-yl]ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine is Cc1cncc2c(CCC3=C[C@@H](n4ccc5c(N)ncnc54)[C@@H]4OC(C)(C)O[C@H]34)cc(C(F)F)c(F)c12.

What is the InChIKey of 7-[(3aR,6R,6aS)-4-[2-[6-(difluoromethyl)-5-fluoro-4-methylisoquinolin-8-yl]ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is LLKVVXUSXXRHDZ-PTUXOGIPSA-N. The full InChI is InChI=1S/C27H26F3N5O2/c1-13-10-32-11-18-14(8-17(24(29)30)21(28)20(13)18)4-5-15-9-19(23-22(15)36-27(2,3)37-23)35-7-6-16-25(31)33-12-34-26(16)35/h6-12,19,22-24H,4-5H2,1-3H3,(H2,31,33,34)/t19-,22-,23+/m1/s1.

What are the key properties of 7-[(3aR,6R,6aS)-4-[2-[6-(difluoromethyl)-5-fluoro-4-methylisoquinolin-8-yl]ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine?

7-[(3aR,6R,6aS)-4-[2-[6-(difluoromethyl)-5-fluoro-4-methylisoquinolin-8-yl]ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 509.53 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3aR,6R,6aS)-4-[2-[6-(difluoromethyl)-5-fluoro-4-methylisoquinolin-8-yl]ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 163281990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).