7-[(3aR,4S,6R,6aR)-4-[2-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-2-yl)ethyl]-2,2-dimethyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine

C25H29BrN6O — CID 139449577

About 7-[(3aR,4S,6R,6aR)-4-[2-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-2-yl)ethyl]-2,2-dimethyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine

7-[(3aR,4S,6R,6aR)-4-[2-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-2-yl)ethyl]-2,2-dimethyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 139449577) has the molecular formula C25H29BrN6O and a molecular weight of 509.45 g/mol. Its IUPAC name is 7-[(3aR,4S,6R,6aR)-4-[2-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-2-yl)ethyl]-2,2-dimethyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 7-[(3aR,4S,6R,6aR)-4-[2-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-2-yl)ethyl]-2,2-dimethyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 139449577
• Molecular Formula: C25H29BrN6O
• Molecular Weight: 509.45 g/mol
• Exact Mass: 508.16
• IUPAC Name: 7-[(3aR,4S,6R,6aR)-4-[2-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-2-yl)ethyl]-2,2-dimethyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: Cn1c(CC[C@H]2C[C@@H](n3ccc4c(N)ncnc43)[C@@H]3OC(C)(C)C[C@H]23)cc2ncc(Br)cc21
• InChI: InChI=1S/C25H29BrN6O/c1-25(2)11-18-14(4-5-16-10-19-20(31(16)3)9-15(26)12-28-19)8-21(22(18)33-25)32-7-6-17-23(27)29-13-30-24(17)32/h6-7,9-10,12-14,18,21-22H,4-5,8,11H2,1-3H3,(H2,27,29,30)/t14-,18+,21+,22+/m0/s1
• InChIKey: AODJICQQFJEBOO-YVUMSICPSA-N
• XLogP: 5.04
• TPSA: 83.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.45
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[(3aR,4S,6R,6aR)-4-[2-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-2-yl)ethyl]-2,2-dimethyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 7-[(3aR,4S,6R,6aR)-4-[2-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-2-yl)ethyl]-2,2-dimethyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 139449577) is 7-[(3aR,4S,6R,6aR)-4-[2-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-2-yl)ethyl]-2,2-dimethyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 7-[(3aR,4S,6R,6aR)-4-[2-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-2-yl)ethyl]-2,2-dimethyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 7-[(3aR,4S,6R,6aR)-4-[2-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-2-yl)ethyl]-2,2-dimethyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine is Cn1c(CC[C@H]2C[C@@H](n3ccc4c(N)ncnc43)[C@@H]3OC(C)(C)C[C@H]23)cc2ncc(Br)cc21.

What is the InChIKey of 7-[(3aR,4S,6R,6aR)-4-[2-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-2-yl)ethyl]-2,2-dimethyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is AODJICQQFJEBOO-YVUMSICPSA-N. The full InChI is InChI=1S/C25H29BrN6O/c1-25(2)11-18-14(4-5-16-10-19-20(31(16)3)9-15(26)12-28-19)8-21(22(18)33-25)32-7-6-17-23(27)29-13-30-24(17)32/h6-7,9-10,12-14,18,21-22H,4-5,8,11H2,1-3H3,(H2,27,29,30)/t14-,18+,21+,22+/m0/s1.

What are the key properties of 7-[(3aR,4S,6R,6aR)-4-[2-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-2-yl)ethyl]-2,2-dimethyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine?

7-[(3aR,4S,6R,6aR)-4-[2-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-2-yl)ethyl]-2,2-dimethyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 509.45 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3aR,4S,6R,6aR)-4-[2-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-2-yl)ethyl]-2,2-dimethyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 139449577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).