(1S,2R,3S,4R,5S)-1-[2-(2-amino-3-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.2.0]heptane-2,3-diol

C24H25FN6O2 — CID 167150438

About (1S,2R,3S,4R,5S)-1-[2-(2-amino-3-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.2.0]heptane-2,3-diol

(1S,2R,3S,4R,5S)-1-[2-(2-amino-3-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.2.0]heptane-2,3-diol (PubChem CID 167150438) has the molecular formula C24H25FN6O2 and a molecular weight of 448.50 g/mol. Its IUPAC name is (1S,2R,3S,4R,5S)-1-[2-(2-amino-3-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.2.0]heptane-2,3-diol.

Molecular Properties

• Compound Name: (1S,2R,3S,4R,5S)-1-[2-(2-amino-3-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.2.0]heptane-2,3-diol
• PubChem CID: 167150438
• Molecular Formula: C24H25FN6O2
• Molecular Weight: 448.50 g/mol
• Exact Mass: 448.20
• IUPAC Name: (1S,2R,3S,4R,5S)-1-[2-(2-amino-3-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.2.0]heptane-2,3-diol
• SMILES: Nc1nc2cc(CC[C@@]34CC[C@@H]3[C@@H](n3ccc5c(N)ncnc53)[C@H](O)[C@@H]4O)ccc2cc1F
• InChI: InChI=1S/C24H25FN6O2/c25-16-10-13-2-1-12(9-17(13)30-22(16)27)3-6-24-7-4-15(24)18(19(32)20(24)33)31-8-5-14-21(26)28-11-29-23(14)31/h1-2,5,8-11,15,18-20,32-33H,3-4,6-7H2,(H2,27,30)(H2,26,28,29)/t15-,18-,19+,20+,24-/m1/s1
• InChIKey: KSCGKCKDUHHTRA-VGJVMQFFSA-N
• XLogP: 2.59
• TPSA: 136.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.50
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R,5S)-1-[2-(2-amino-3-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.2.0]heptane-2,3-diol?

The IUPAC name of (1S,2R,3S,4R,5S)-1-[2-(2-amino-3-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.2.0]heptane-2,3-diol (CID 167150438) is (1S,2R,3S,4R,5S)-1-[2-(2-amino-3-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.2.0]heptane-2,3-diol.

What is the SMILES notation for (1S,2R,3S,4R,5S)-1-[2-(2-amino-3-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.2.0]heptane-2,3-diol?

The canonical SMILES for (1S,2R,3S,4R,5S)-1-[2-(2-amino-3-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.2.0]heptane-2,3-diol is Nc1nc2cc(CC[C@@]34CC[C@@H]3[C@@H](n3ccc5c(N)ncnc53)[C@H](O)[C@@H]4O)ccc2cc1F.

What is the InChIKey of (1S,2R,3S,4R,5S)-1-[2-(2-amino-3-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.2.0]heptane-2,3-diol?

The InChIKey is KSCGKCKDUHHTRA-VGJVMQFFSA-N. The full InChI is InChI=1S/C24H25FN6O2/c25-16-10-13-2-1-12(9-17(13)30-22(16)27)3-6-24-7-4-15(24)18(19(32)20(24)33)31-8-5-14-21(26)28-11-29-23(14)31/h1-2,5,8-11,15,18-20,32-33H,3-4,6-7H2,(H2,27,30)(H2,26,28,29)/t15-,18-,19+,20+,24-/m1/s1.

What are the key properties of (1S,2R,3S,4R,5S)-1-[2-(2-amino-3-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.2.0]heptane-2,3-diol?

(1S,2R,3S,4R,5S)-1-[2-(2-amino-3-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.2.0]heptane-2,3-diol has a molecular weight of 448.50 g/mol, XLogP of 2.59, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3S,4R,5S)-1-[2-(2-amino-3-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.2.0]heptane-2,3-diol is sourced from PubChem (CID 167150438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).