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

C22H20ClFN6O3 — CID 165390472

About (1S,2R,5R)-3-[(2-amino-3-chloro-5-fluoroquinolin-7-yl)oxymethyl]-5-(4-amino-2-methylpyrrolo[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-amino-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol (PubChem CID 165390472) has the molecular formula C22H20ClFN6O3 and a molecular weight of 470.89 g/mol. Its IUPAC name is (1S,2R,5R)-3-[(2-amino-3-chloro-5-fluoroquinolin-7-yl)oxymethyl]-5-(4-amino-2-methylpyrrolo[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-amino-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol
• PubChem CID: 165390472
• Molecular Formula: C22H20ClFN6O3
• Molecular Weight: 470.89 g/mol
• Exact Mass: 470.13
• IUPAC Name: (1S,2R,5R)-3-[(2-amino-3-chloro-5-fluoroquinolin-7-yl)oxymethyl]-5-(4-amino-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol
• SMILES: Cc1nc(N)c2ccn([C@@H]3C=C(COc4cc(F)c5cc(Cl)c(N)nc5c4)[C@@H](O)[C@H]3O)c2n1
• InChI: InChI=1S/C22H20ClFN6O3/c1-9-27-20(25)12-2-3-30(22(12)28-9)17-4-10(18(31)19(17)32)8-33-11-5-15(24)13-7-14(23)21(26)29-16(13)6-11/h2-7,17-19,31-32H,8H2,1H3,(H2,26,29)(H2,25,27,28)/t17-,18-,19+/m1/s1
• InChIKey: CJBPMIPGSQAZKA-QRVBRYPASA-N
• XLogP: 2.53
• TPSA: 145.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.89
LogP ≤ 5	2.53
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-amino-2-methylpyrrolo[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-amino-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol (CID 165390472) is (1S,2R,5R)-3-[(2-amino-3-chloro-5-fluoroquinolin-7-yl)oxymethyl]-5-(4-amino-2-methylpyrrolo[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-amino-2-methylpyrrolo[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-amino-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol is Cc1nc(N)c2ccn([C@@H]3C=C(COc4cc(F)c5cc(Cl)c(N)nc5c4)[C@@H](O)[C@H]3O)c2n1.

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

The InChIKey is CJBPMIPGSQAZKA-QRVBRYPASA-N. The full InChI is InChI=1S/C22H20ClFN6O3/c1-9-27-20(25)12-2-3-30(22(12)28-9)17-4-10(18(31)19(17)32)8-33-11-5-15(24)13-7-14(23)21(26)29-16(13)6-11/h2-7,17-19,31-32H,8H2,1H3,(H2,26,29)(H2,25,27,28)/t17-,18-,19+/m1/s1.

What are the key properties of (1S,2R,5R)-3-[(2-amino-3-chloro-5-fluoroquinolin-7-yl)oxymethyl]-5-(4-amino-2-methylpyrrolo[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-amino-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol has a molecular weight of 470.89 g/mol, XLogP of 2.53, 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-amino-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol is sourced from PubChem (CID 165390472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).