(2R,3S,4R,5R)-2-[(2-aminoquinolin-7-yl)oxymethyl]-5-[4-(2-phenylethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol

C28H28N6O4 — CID 166628120

About (2R,3S,4R,5R)-2-[(2-aminoquinolin-7-yl)oxymethyl]-5-[4-(2-phenylethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol

(2R,3S,4R,5R)-2-[(2-aminoquinolin-7-yl)oxymethyl]-5-[4-(2-phenylethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol (PubChem CID 166628120) has the molecular formula C28H28N6O4 and a molecular weight of 512.57 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[(2-aminoquinolin-7-yl)oxymethyl]-5-[4-(2-phenylethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3S,4R,5R)-2-[(2-aminoquinolin-7-yl)oxymethyl]-5-[4-(2-phenylethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
• PubChem CID: 166628120
• Molecular Formula: C28H28N6O4
• Molecular Weight: 512.57 g/mol
• Exact Mass: 512.22
• IUPAC Name: (2R,3S,4R,5R)-2-[(2-aminoquinolin-7-yl)oxymethyl]-5-[4-(2-phenylethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
• SMILES: Nc1ccc2ccc(OC[C@H]3O[C@@H](n4ccc5c(NCCc6ccccc6)ncnc54)[C@H](O)[C@@H]3O)cc2n1
• InChI: InChI=1S/C28H28N6O4/c29-23-9-7-18-6-8-19(14-21(18)33-23)37-15-22-24(35)25(36)28(38-22)34-13-11-20-26(31-16-32-27(20)34)30-12-10-17-4-2-1-3-5-17/h1-9,11,13-14,16,22,24-25,28,35-36H,10,12,15H2,(H2,29,33)(H,30,31,32)/t22-,24-,25-,28-/m1/s1
• InChIKey: IAOPOVHZAUJHHD-ZYWWQZICSA-N
• XLogP: 2.91
• TPSA: 140.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.57
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-[(2-aminoquinolin-7-yl)oxymethyl]-5-[4-(2-phenylethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?

The IUPAC name of (2R,3S,4R,5R)-2-[(2-aminoquinolin-7-yl)oxymethyl]-5-[4-(2-phenylethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol (CID 166628120) is (2R,3S,4R,5R)-2-[(2-aminoquinolin-7-yl)oxymethyl]-5-[4-(2-phenylethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol.

What is the SMILES notation for (2R,3S,4R,5R)-2-[(2-aminoquinolin-7-yl)oxymethyl]-5-[4-(2-phenylethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?

The canonical SMILES for (2R,3S,4R,5R)-2-[(2-aminoquinolin-7-yl)oxymethyl]-5-[4-(2-phenylethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol is Nc1ccc2ccc(OC[C@H]3O[C@@H](n4ccc5c(NCCc6ccccc6)ncnc54)[C@H](O)[C@@H]3O)cc2n1.

What is the InChIKey of (2R,3S,4R,5R)-2-[(2-aminoquinolin-7-yl)oxymethyl]-5-[4-(2-phenylethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?

The InChIKey is IAOPOVHZAUJHHD-ZYWWQZICSA-N. The full InChI is InChI=1S/C28H28N6O4/c29-23-9-7-18-6-8-19(14-21(18)33-23)37-15-22-24(35)25(36)28(38-22)34-13-11-20-26(31-16-32-27(20)34)30-12-10-17-4-2-1-3-5-17/h1-9,11,13-14,16,22,24-25,28,35-36H,10,12,15H2,(H2,29,33)(H,30,31,32)/t22-,24-,25-,28-/m1/s1.

What are the key properties of (2R,3S,4R,5R)-2-[(2-aminoquinolin-7-yl)oxymethyl]-5-[4-(2-phenylethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?

(2R,3S,4R,5R)-2-[(2-aminoquinolin-7-yl)oxymethyl]-5-[4-(2-phenylethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol has a molecular weight of 512.57 g/mol, XLogP of 2.91, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R)-2-[(2-aminoquinolin-7-yl)oxymethyl]-5-[4-(2-phenylethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol is sourced from PubChem (CID 166628120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).