(1R,2R,3S,4R,5S)-1-[2-(2-amino-3-bromo-5-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.1.0]hexane-2,3-diol

C23H22BrFN6O2 — CID 151421594

About (1R,2R,3S,4R,5S)-1-[2-(2-amino-3-bromo-5-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.1.0]hexane-2,3-diol

(1R,2R,3S,4R,5S)-1-[2-(2-amino-3-bromo-5-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.1.0]hexane-2,3-diol (PubChem CID 151421594) has the molecular formula C23H22BrFN6O2 and a molecular weight of 513.37 g/mol. Its IUPAC name is (1R,2R,3S,4R,5S)-1-[2-(2-amino-3-bromo-5-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.1.0]hexane-2,3-diol.

Molecular Properties

• Compound Name: (1R,2R,3S,4R,5S)-1-[2-(2-amino-3-bromo-5-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.1.0]hexane-2,3-diol
• PubChem CID: 151421594
• Molecular Formula: C23H22BrFN6O2
• Molecular Weight: 513.37 g/mol
• Exact Mass: 512.10
• IUPAC Name: (1R,2R,3S,4R,5S)-1-[2-(2-amino-3-bromo-5-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.1.0]hexane-2,3-diol
• SMILES: Nc1nc2cc(CC[C@@]34C[C@@H]3[C@@H](n3ccc5c(N)ncnc53)[C@H](O)[C@@H]4O)cc(F)c2cc1Br
• InChI: InChI=1S/C23H22BrFN6O2/c24-14-7-12-15(25)5-10(6-16(12)30-21(14)27)1-3-23-8-13(23)17(18(32)19(23)33)31-4-2-11-20(26)28-9-29-22(11)31/h2,4-7,9,13,17-19,32-33H,1,3,8H2,(H2,27,30)(H2,26,28,29)/t13-,17-,18+,19+,23-/m1/s1
• InChIKey: PAQRGHSUGASVTM-XNNBUEOLSA-N
• XLogP: 2.96
• TPSA: 136.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.37
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R,5S)-1-[2-(2-amino-3-bromo-5-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.1.0]hexane-2,3-diol?

The IUPAC name of (1R,2R,3S,4R,5S)-1-[2-(2-amino-3-bromo-5-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.1.0]hexane-2,3-diol (CID 151421594) is (1R,2R,3S,4R,5S)-1-[2-(2-amino-3-bromo-5-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.1.0]hexane-2,3-diol.

What is the SMILES notation for (1R,2R,3S,4R,5S)-1-[2-(2-amino-3-bromo-5-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.1.0]hexane-2,3-diol?

The canonical SMILES for (1R,2R,3S,4R,5S)-1-[2-(2-amino-3-bromo-5-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.1.0]hexane-2,3-diol is Nc1nc2cc(CC[C@@]34C[C@@H]3[C@@H](n3ccc5c(N)ncnc53)[C@H](O)[C@@H]4O)cc(F)c2cc1Br.

What is the InChIKey of (1R,2R,3S,4R,5S)-1-[2-(2-amino-3-bromo-5-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.1.0]hexane-2,3-diol?

The InChIKey is PAQRGHSUGASVTM-XNNBUEOLSA-N. The full InChI is InChI=1S/C23H22BrFN6O2/c24-14-7-12-15(25)5-10(6-16(12)30-21(14)27)1-3-23-8-13(23)17(18(32)19(23)33)31-4-2-11-20(26)28-9-29-22(11)31/h2,4-7,9,13,17-19,32-33H,1,3,8H2,(H2,27,30)(H2,26,28,29)/t13-,17-,18+,19+,23-/m1/s1.

What are the key properties of (1R,2R,3S,4R,5S)-1-[2-(2-amino-3-bromo-5-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.1.0]hexane-2,3-diol?

(1R,2R,3S,4R,5S)-1-[2-(2-amino-3-bromo-5-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.1.0]hexane-2,3-diol has a molecular weight of 513.37 g/mol, XLogP of 2.96, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3S,4R,5S)-1-[2-(2-amino-3-bromo-5-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.1.0]hexane-2,3-diol is sourced from PubChem (CID 151421594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).