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

C25H23ClFN5O2 — CID 175486864

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

3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-cyclopropylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol (PubChem CID 175486864) has the molecular formula C25H23ClFN5O2 and a molecular weight of 479.94 g/mol. Its IUPAC name is 3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-cyclopropylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol.

Molecular Properties

• Compound Name: 3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-cyclopropylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol
• PubChem CID: 175486864
• Molecular Formula: C25H23ClFN5O2
• Molecular Weight: 479.94 g/mol
• Exact Mass: 479.15
• IUPAC Name: 3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-cyclopropylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol
• SMILES: Nc1nc2cc(CCC3=CC(n4ccc5c(C6CC6)ncnc54)C(O)C3O)cc(F)c2cc1Cl
• InChI: InChI=1S/C25H23ClFN5O2/c26-17-10-16-18(27)7-12(8-19(16)31-24(17)28)1-2-14-9-20(23(34)22(14)33)32-6-5-15-21(13-3-4-13)29-11-30-25(15)32/h5-11,13,20,22-23,33-34H,1-4H2,(H2,28,31)
• InChIKey: PPXHIEAORXNBNC-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 110.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.94
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-cyclopropylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol (CID 175486864) is 3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-cyclopropylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol.

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

The canonical SMILES for 3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-cyclopropylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol is Nc1nc2cc(CCC3=CC(n4ccc5c(C6CC6)ncnc54)C(O)C3O)cc(F)c2cc1Cl.

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

The InChIKey is PPXHIEAORXNBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN5O2/c26-17-10-16-18(27)7-12(8-19(16)31-24(17)28)1-2-14-9-20(23(34)22(14)33)32-6-5-15-21(13-3-4-13)29-11-30-25(15)32/h5-11,13,20,22-23,33-34H,1-4H2,(H2,28,31).

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

3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-cyclopropylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol has a molecular weight of 479.94 g/mol, XLogP of 4.07, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-cyclopropylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol is sourced from PubChem (CID 175486864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).