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

C21H18ClFN6O3 — CID 138748628

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

(1S,2R,5R)-3-[(2-amino-3-chloro-5-fluoroquinolin-7-yl)oxymethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol (PubChem CID 138748628) has the molecular formula C21H18ClFN6O3 and a molecular weight of 456.87 g/mol. Its IUPAC name is (1S,2R,5R)-3-[(2-amino-3-chloro-5-fluoroquinolin-7-yl)oxymethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol.

Molecular Properties

• Compound Name: (1S,2R,5R)-3-[(2-amino-3-chloro-5-fluoroquinolin-7-yl)oxymethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol
• PubChem CID: 138748628
• Molecular Formula: C21H18ClFN6O3
• Molecular Weight: 456.87 g/mol
• Exact Mass: 456.11
• IUPAC Name: (1S,2R,5R)-3-[(2-amino-3-chloro-5-fluoroquinolin-7-yl)oxymethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol
• SMILES: Nc1nc2cc(OCC3=C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc(F)c2cc1Cl
• InChI: InChI=1S/C21H18ClFN6O3/c22-13-6-12-14(23)4-10(5-15(12)28-20(13)25)32-7-9-3-16(18(31)17(9)30)29-2-1-11-19(24)26-8-27-21(11)29/h1-6,8,16-18,30-31H,7H2,(H2,25,28)(H2,24,26,27)/t16-,17-,18+/m1/s1
• InChIKey: XEZVHCATCBIUQC-KURKYZTESA-N
• XLogP: 2.22
• TPSA: 145.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.87
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1S,2R,5R)-3-[(2-amino-3-chloro-5-fluoroquinolin-7-yl)oxymethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol (CID 138748628) is (1S,2R,5R)-3-[(2-amino-3-chloro-5-fluoroquinolin-7-yl)oxymethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol.

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

The canonical SMILES for (1S,2R,5R)-3-[(2-amino-3-chloro-5-fluoroquinolin-7-yl)oxymethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol is Nc1nc2cc(OCC3=C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc(F)c2cc1Cl.

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

The InChIKey is XEZVHCATCBIUQC-KURKYZTESA-N. The full InChI is InChI=1S/C21H18ClFN6O3/c22-13-6-12-14(23)4-10(5-15(12)28-20(13)25)32-7-9-3-16(18(31)17(9)30)29-2-1-11-19(24)26-8-27-21(11)29/h1-6,8,16-18,30-31H,7H2,(H2,25,28)(H2,24,26,27)/t16-,17-,18+/m1/s1.

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

(1S,2R,5R)-3-[(2-amino-3-chloro-5-fluoroquinolin-7-yl)oxymethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol has a molecular weight of 456.87 g/mol, XLogP of 2.22, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R)-3-[(2-amino-3-chloro-5-fluoroquinolin-7-yl)oxymethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol is sourced from PubChem (CID 138748628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).