(2S,3R,4S,5R)-2-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-[(2-aminoquinolin-7-yl)oxymethyl]oxolane-3,4-diol

C24H24N8O4 — CID 176896173

About (2S,3R,4S,5R)-2-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-[(2-aminoquinolin-7-yl)oxymethyl]oxolane-3,4-diol

(2S,3R,4S,5R)-2-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-[(2-aminoquinolin-7-yl)oxymethyl]oxolane-3,4-diol (PubChem CID 176896173) has the molecular formula C24H24N8O4 and a molecular weight of 488.51 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-[(2-aminoquinolin-7-yl)oxymethyl]oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2S,3R,4S,5R)-2-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-[(2-aminoquinolin-7-yl)oxymethyl]oxolane-3,4-diol
• PubChem CID: 176896173
• Molecular Formula: C24H24N8O4
• Molecular Weight: 488.51 g/mol
• Exact Mass: 488.19
• IUPAC Name: (2S,3R,4S,5R)-2-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-[(2-aminoquinolin-7-yl)oxymethyl]oxolane-3,4-diol
• SMILES: Cn1ccc(-c2cc([C@@H]3O[C@H](COc4ccc5ccc(N)nc5c4)[C@@H](O)[C@H]3O)n3ncnc(N)c23)n1
• InChI: InChI=1S/C24H24N8O4/c1-31-7-6-15(30-31)14-9-17(32-20(14)24(26)27-11-28-32)23-22(34)21(33)18(36-23)10-35-13-4-2-12-3-5-19(25)29-16(12)8-13/h2-9,11,18,21-23,33-34H,10H2,1H3,(H2,25,29)(H2,26,27,28)/t18-,21-,22-,23+/m1/s1
• InChIKey: OFDRHVRZLJSWOI-HWHRFOGPSA-N
• XLogP: 1.08
• TPSA: 171.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.51
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-[(2-aminoquinolin-7-yl)oxymethyl]oxolane-3,4-diol?

The IUPAC name of (2S,3R,4S,5R)-2-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-[(2-aminoquinolin-7-yl)oxymethyl]oxolane-3,4-diol (CID 176896173) is (2S,3R,4S,5R)-2-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-[(2-aminoquinolin-7-yl)oxymethyl]oxolane-3,4-diol.

What is the SMILES notation for (2S,3R,4S,5R)-2-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-[(2-aminoquinolin-7-yl)oxymethyl]oxolane-3,4-diol?

The canonical SMILES for (2S,3R,4S,5R)-2-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-[(2-aminoquinolin-7-yl)oxymethyl]oxolane-3,4-diol is Cn1ccc(-c2cc([C@@H]3O[C@H](COc4ccc5ccc(N)nc5c4)[C@@H](O)[C@H]3O)n3ncnc(N)c23)n1.

What is the InChIKey of (2S,3R,4S,5R)-2-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-[(2-aminoquinolin-7-yl)oxymethyl]oxolane-3,4-diol?

The InChIKey is OFDRHVRZLJSWOI-HWHRFOGPSA-N. The full InChI is InChI=1S/C24H24N8O4/c1-31-7-6-15(30-31)14-9-17(32-20(14)24(26)27-11-28-32)23-22(34)21(33)18(36-23)10-35-13-4-2-12-3-5-19(25)29-16(12)8-13/h2-9,11,18,21-23,33-34H,10H2,1H3,(H2,25,29)(H2,26,27,28)/t18-,21-,22-,23+/m1/s1.

What are the key properties of (2S,3R,4S,5R)-2-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-[(2-aminoquinolin-7-yl)oxymethyl]oxolane-3,4-diol?

(2S,3R,4S,5R)-2-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-[(2-aminoquinolin-7-yl)oxymethyl]oxolane-3,4-diol has a molecular weight of 488.51 g/mol, XLogP of 1.08, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R)-2-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-[(2-aminoquinolin-7-yl)oxymethyl]oxolane-3,4-diol is sourced from PubChem (CID 176896173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).