7-[2-[(3aR,6R,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-bromo-5-fluoroquinolin-2-amine

C25H24BrFN6O2 — CID 138748480

About 7-[2-[(3aR,6R,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-bromo-5-fluoroquinolin-2-amine

7-[2-[(3aR,6R,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-bromo-5-fluoroquinolin-2-amine (PubChem CID 138748480) has the molecular formula C25H24BrFN6O2 and a molecular weight of 539.41 g/mol. Its IUPAC name is 7-[2-[(3aR,6R,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-bromo-5-fluoroquinolin-2-amine.

Molecular Properties

• Compound Name: 7-[2-[(3aR,6R,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-bromo-5-fluoroquinolin-2-amine
• PubChem CID: 138748480
• Molecular Formula: C25H24BrFN6O2
• Molecular Weight: 539.41 g/mol
• Exact Mass: 538.11
• IUPAC Name: 7-[2-[(3aR,6R,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-bromo-5-fluoroquinolin-2-amine
• SMILES: CC1(C)O[C@@H]2[C@H](O1)C(CCc1cc(F)c3cc(Br)c(N)nc3c1)=C[C@H]2n1ccc2c(N)ncnc21
• InChI: InChI=1S/C25H24BrFN6O2/c1-25(2)34-20-13(4-3-12-7-17(27)15-10-16(26)23(29)32-18(15)8-12)9-19(21(20)35-25)33-6-5-14-22(28)30-11-31-24(14)33/h5-11,19-21H,3-4H2,1-2H3,(H2,29,32)(H2,28,30,31)/t19-,20-,21+/m1/s1
• InChIKey: FJOPEZHLTPHAGC-NJYVYQBISA-N
• XLogP: 4.68
• TPSA: 114.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.41
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 7-[2-[(3aR,6R,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-bromo-5-fluoroquinolin-2-amine (CID 138748480) is 7-[2-[(3aR,6R,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-bromo-5-fluoroquinolin-2-amine.

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

The canonical SMILES for 7-[2-[(3aR,6R,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-bromo-5-fluoroquinolin-2-amine is CC1(C)O[C@@H]2[C@H](O1)C(CCc1cc(F)c3cc(Br)c(N)nc3c1)=C[C@H]2n1ccc2c(N)ncnc21.

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

The InChIKey is FJOPEZHLTPHAGC-NJYVYQBISA-N. The full InChI is InChI=1S/C25H24BrFN6O2/c1-25(2)34-20-13(4-3-12-7-17(27)15-10-16(26)23(29)32-18(15)8-12)9-19(21(20)35-25)33-6-5-14-22(28)30-11-31-24(14)33/h5-11,19-21H,3-4H2,1-2H3,(H2,29,32)(H2,28,30,31)/t19-,20-,21+/m1/s1.

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

7-[2-[(3aR,6R,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-bromo-5-fluoroquinolin-2-amine has a molecular weight of 539.41 g/mol, XLogP of 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[(3aR,6R,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-bromo-5-fluoroquinolin-2-amine is sourced from PubChem (CID 138748480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).