(1R)-3-[1-(2-amino-3-chloro-5-fluoroquinolin-7-yl)propan-2-yl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol

C23H22ClFN6O2 — CID 175486880

About (1R)-3-[1-(2-amino-3-chloro-5-fluoroquinolin-7-yl)propan-2-yl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol

(1R)-3-[1-(2-amino-3-chloro-5-fluoroquinolin-7-yl)propan-2-yl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol (PubChem CID 175486880) has the molecular formula C23H22ClFN6O2 and a molecular weight of 468.92 g/mol. Its IUPAC name is (1R)-3-[1-(2-amino-3-chloro-5-fluoroquinolin-7-yl)propan-2-yl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol.

Molecular Properties

• Compound Name: (1R)-3-[1-(2-amino-3-chloro-5-fluoroquinolin-7-yl)propan-2-yl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol
• PubChem CID: 175486880
• Molecular Formula: C23H22ClFN6O2
• Molecular Weight: 468.92 g/mol
• Exact Mass: 468.15
• IUPAC Name: (1R)-3-[1-(2-amino-3-chloro-5-fluoroquinolin-7-yl)propan-2-yl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol
• SMILES: CC(Cc1cc(F)c2cc(Cl)c(N)nc2c1)C1=CC(n2ccc3c(N)ncnc32)[C@@H](O)C1O
• InChI: InChI=1S/C23H22ClFN6O2/c1-10(4-11-5-16(25)14-7-15(24)22(27)30-17(14)6-11)13-8-18(20(33)19(13)32)31-3-2-12-21(26)28-9-29-23(12)31/h2-3,5-10,18-20,32-33H,4H2,1H3,(H2,27,30)(H2,26,28,29)/t10?,18?,19?,20-/m1/s1
• InChIKey: RBMYLYADQCBSBW-PGHAJPRDSA-N
• XLogP: 3.02
• 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	468.92
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R)-3-[1-(2-amino-3-chloro-5-fluoroquinolin-7-yl)propan-2-yl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol?

The IUPAC name of (1R)-3-[1-(2-amino-3-chloro-5-fluoroquinolin-7-yl)propan-2-yl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol (CID 175486880) is (1R)-3-[1-(2-amino-3-chloro-5-fluoroquinolin-7-yl)propan-2-yl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol.

What is the SMILES notation for (1R)-3-[1-(2-amino-3-chloro-5-fluoroquinolin-7-yl)propan-2-yl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol?

The canonical SMILES for (1R)-3-[1-(2-amino-3-chloro-5-fluoroquinolin-7-yl)propan-2-yl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol is CC(Cc1cc(F)c2cc(Cl)c(N)nc2c1)C1=CC(n2ccc3c(N)ncnc32)[C@@H](O)C1O.

What is the InChIKey of (1R)-3-[1-(2-amino-3-chloro-5-fluoroquinolin-7-yl)propan-2-yl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol?

The InChIKey is RBMYLYADQCBSBW-PGHAJPRDSA-N. The full InChI is InChI=1S/C23H22ClFN6O2/c1-10(4-11-5-16(25)14-7-15(24)22(27)30-17(14)6-11)13-8-18(20(33)19(13)32)31-3-2-12-21(26)28-9-29-23(12)31/h2-3,5-10,18-20,32-33H,4H2,1H3,(H2,27,30)(H2,26,28,29)/t10?,18?,19?,20-/m1/s1.

What are the key properties of (1R)-3-[1-(2-amino-3-chloro-5-fluoroquinolin-7-yl)propan-2-yl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol?

(1R)-3-[1-(2-amino-3-chloro-5-fluoroquinolin-7-yl)propan-2-yl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol has a molecular weight of 468.92 g/mol, XLogP of 3.02, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-3-[1-(2-amino-3-chloro-5-fluoroquinolin-7-yl)propan-2-yl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol is sourced from PubChem (CID 175486880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).