7-[2-[(3aS,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-[(E)-2-ethoxyethenyl]quinolin-2-amine

C29H34N6O3 — CID 164710872

About 7-[2-[(3aS,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-[(E)-2-ethoxyethenyl]quinolin-2-amine

7-[2-[(3aS,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-[(E)-2-ethoxyethenyl]quinolin-2-amine (PubChem CID 164710872) has the molecular formula C29H34N6O3 and a molecular weight of 514.63 g/mol. Its IUPAC name is 7-[2-[(3aS,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-[(E)-2-ethoxyethenyl]quinolin-2-amine.

Molecular Properties

• Compound Name: 7-[2-[(3aS,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-[(E)-2-ethoxyethenyl]quinolin-2-amine
• PubChem CID: 164710872
• Molecular Formula: C29H34N6O3
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.27
• IUPAC Name: 7-[2-[(3aS,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-[(E)-2-ethoxyethenyl]quinolin-2-amine
• SMILES: CCO/C=C/c1cc2ccc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@@H]4OC(C)(C)O[C@H]34)cc2nc1N
• InChI: InChI=1S/C29H34N6O3/c1-4-36-12-10-20-14-18-7-5-17(13-22(18)34-26(20)30)6-8-19-15-23(25-24(19)37-29(2,3)38-25)35-11-9-21-27(31)32-16-33-28(21)35/h5,7,9-14,16,19,23-25H,4,6,8,15H2,1-3H3,(H2,30,34)(H2,31,32,33)/b12-10+/t19-,23+,24+,25-/m0/s1
• InChIKey: CPFOOPXRPPTCHS-FHPUBTBDSA-N
• XLogP: 4.86
• TPSA: 123.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 7-[2-[(3aS,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-[(E)-2-ethoxyethenyl]quinolin-2-amine (CID 164710872) is 7-[2-[(3aS,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-[(E)-2-ethoxyethenyl]quinolin-2-amine.

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

The canonical SMILES for 7-[2-[(3aS,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-[(E)-2-ethoxyethenyl]quinolin-2-amine is CCO/C=C/c1cc2ccc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@@H]4OC(C)(C)O[C@H]34)cc2nc1N.

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

The InChIKey is CPFOOPXRPPTCHS-FHPUBTBDSA-N. The full InChI is InChI=1S/C29H34N6O3/c1-4-36-12-10-20-14-18-7-5-17(13-22(18)34-26(20)30)6-8-19-15-23(25-24(19)37-29(2,3)38-25)35-11-9-21-27(31)32-16-33-28(21)35/h5,7,9-14,16,19,23-25H,4,6,8,15H2,1-3H3,(H2,30,34)(H2,31,32,33)/b12-10+/t19-,23+,24+,25-/m0/s1.

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

7-[2-[(3aS,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-[(E)-2-ethoxyethenyl]quinolin-2-amine has a molecular weight of 514.63 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[(3aS,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-[(E)-2-ethoxyethenyl]quinolin-2-amine is sourced from PubChem (CID 164710872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).