(2R,3R,3aS,6aR)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-6-[[3-bromo-2-[(4-methoxyphenyl)methylamino]quinolin-7-yl]methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol

C31H30BrFN6O4 — CID 146346269

About (2R,3R,3aS,6aR)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-6-[[3-bromo-2-[(4-methoxyphenyl)methylamino]quinolin-7-yl]methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol

(2R,3R,3aS,6aR)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-6-[[3-bromo-2-[(4-methoxyphenyl)methylamino]quinolin-7-yl]methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol (PubChem CID 146346269) has the molecular formula C31H30BrFN6O4 and a molecular weight of 649.52 g/mol. Its IUPAC name is (2R,3R,3aS,6aR)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-6-[[3-bromo-2-[(4-methoxyphenyl)methylamino]quinolin-7-yl]methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol.

Molecular Properties

• Compound Name: (2R,3R,3aS,6aR)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-6-[[3-bromo-2-[(4-methoxyphenyl)methylamino]quinolin-7-yl]methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol
• PubChem CID: 146346269
• Molecular Formula: C31H30BrFN6O4
• Molecular Weight: 649.52 g/mol
• Exact Mass: 648.15
• IUPAC Name: (2R,3R,3aS,6aR)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-6-[[3-bromo-2-[(4-methoxyphenyl)methylamino]quinolin-7-yl]methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol
• SMILES: COc1ccc(CNc2nc3cc(CC4CC[C@@]5(O)[C@@H]4O[C@@H](n4cc(F)c6c(N)ncnc64)[C@@H]5O)ccc3cc2Br)cc1
• InChI: InChI=1S/C31H30BrFN6O4/c1-42-20-6-3-16(4-7-20)13-35-28-21(32)12-18-5-2-17(11-23(18)38-28)10-19-8-9-31(41)25(40)30(43-26(19)31)39-14-22(33)24-27(34)36-15-37-29(24)39/h2-7,11-12,14-15,19,25-26,30,40-41H,8-10,13H2,1H3,(H,35,38)(H2,34,36,37)/t19?,25-,26+,30+,31-/m0/s1
• InChIKey: HXXGKJFZUSHVKJ-AFRFCWMLSA-N
• XLogP: 4.73
• TPSA: 140.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.52
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,6aR)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-6-[[3-bromo-2-[(4-methoxyphenyl)methylamino]quinolin-7-yl]methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol?

The IUPAC name of (2R,3R,3aS,6aR)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-6-[[3-bromo-2-[(4-methoxyphenyl)methylamino]quinolin-7-yl]methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol (CID 146346269) is (2R,3R,3aS,6aR)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-6-[[3-bromo-2-[(4-methoxyphenyl)methylamino]quinolin-7-yl]methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol.

What is the SMILES notation for (2R,3R,3aS,6aR)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-6-[[3-bromo-2-[(4-methoxyphenyl)methylamino]quinolin-7-yl]methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol?

The canonical SMILES for (2R,3R,3aS,6aR)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-6-[[3-bromo-2-[(4-methoxyphenyl)methylamino]quinolin-7-yl]methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol is COc1ccc(CNc2nc3cc(CC4CC[C@@]5(O)[C@@H]4O[C@@H](n4cc(F)c6c(N)ncnc64)[C@@H]5O)ccc3cc2Br)cc1.

What is the InChIKey of (2R,3R,3aS,6aR)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-6-[[3-bromo-2-[(4-methoxyphenyl)methylamino]quinolin-7-yl]methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol?

The InChIKey is HXXGKJFZUSHVKJ-AFRFCWMLSA-N. The full InChI is InChI=1S/C31H30BrFN6O4/c1-42-20-6-3-16(4-7-20)13-35-28-21(32)12-18-5-2-17(11-23(18)38-28)10-19-8-9-31(41)25(40)30(43-26(19)31)39-14-22(33)24-27(34)36-15-37-29(24)39/h2-7,11-12,14-15,19,25-26,30,40-41H,8-10,13H2,1H3,(H,35,38)(H2,34,36,37)/t19?,25-,26+,30+,31-/m0/s1.

What are the key properties of (2R,3R,3aS,6aR)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-6-[[3-bromo-2-[(4-methoxyphenyl)methylamino]quinolin-7-yl]methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol?

(2R,3R,3aS,6aR)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-6-[[3-bromo-2-[(4-methoxyphenyl)methylamino]quinolin-7-yl]methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol has a molecular weight of 649.52 g/mol, XLogP of 4.73, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,3aS,6aR)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-6-[[3-bromo-2-[(4-methoxyphenyl)methylamino]quinolin-7-yl]methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol is sourced from PubChem (CID 146346269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).