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

C25H25N7O4 — CID 176896161

IUPAC(2S,3R,4S,5R)-2-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-[(2-methylquinolin-7-yl)oxymethyl]oxolane-3,4-diol
SMILESCc1ccc2ccc(OC[C@H]3O[C@@H](c4cc(-c5ccn(C)n5)c5c(N)ncnn45)[C@H](O)[C@@H]3O)cc2n1
InChIInChI=1S/C25H25N7O4/c1-13-3-4-14-5-6-15(9-18(14)29-13)35-11-20-22(33)23(34)24(36-20)19-10-16(17-7-8-31(2)30-17)21-25(26)27-12-28-32(19)21/h3-10,12,20,22-24,33-34H,11H2,1-2H3,(H2,26,27,28)/t20-,22-,23-,24+/m1/s1
InChIKeyONXVJGAADSJABF-BUZMGHMJSA-N
MW487.52 g/mol
LogP1.81
Rot. Bonds5

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-methylquinolin-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-methylquinolin-7-yl)oxymethyl]oxolane-3,4-diol (PubChem CID 176896161) has the molecular formula C25H25N7O4 and a molecular weight of 487.52 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-methylquinolin-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-methylquinolin-7-yl)oxymethyl]oxolane-3,4-diol
PubChem CID176896161
Molecular FormulaC25H25N7O4
Molecular Weight487.52 g/mol
Exact Mass487.20
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-methylquinolin-7-yl)oxymethyl]oxolane-3,4-diol
SMILESCc1ccc2ccc(OC[C@H]3O[C@@H](c4cc(-c5ccn(C)n5)c5c(N)ncnn45)[C@H](O)[C@@H]3O)cc2n1
InChIInChI=1S/C25H25N7O4/c1-13-3-4-14-5-6-15(9-18(14)29-13)35-11-20-22(33)23(34)24(36-20)19-10-16(17-7-8-31(2)30-17)21-25(26)27-12-28-32(19)21/h3-10,12,20,22-24,33-34H,11H2,1-2H3,(H2,26,27,28)/t20-,22-,23-,24+/m1/s1
InChIKeyONXVJGAADSJABF-BUZMGHMJSA-N
XLogP1.81
TPSA145.84 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.52
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-methylquinolin-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-methylquinolin-7-yl)oxymethyl]oxolane-3,4-diol (CID 176896161) 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-methylquinolin-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-methylquinolin-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-methylquinolin-7-yl)oxymethyl]oxolane-3,4-diol is Cc1ccc2ccc(OC[C@H]3O[C@@H](c4cc(-c5ccn(C)n5)c5c(N)ncnn45)[C@H](O)[C@@H]3O)cc2n1.
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-methylquinolin-7-yl)oxymethyl]oxolane-3,4-diol?
The InChIKey is ONXVJGAADSJABF-BUZMGHMJSA-N. The full InChI is InChI=1S/C25H25N7O4/c1-13-3-4-14-5-6-15(9-18(14)29-13)35-11-20-22(33)23(34)24(36-20)19-10-16(17-7-8-31(2)30-17)21-25(26)27-12-28-32(19)21/h3-10,12,20,22-24,33-34H,11H2,1-2H3,(H2,26,27,28)/t20-,22-,23-,24+/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-methylquinolin-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-methylquinolin-7-yl)oxymethyl]oxolane-3,4-diol has a molecular weight of 487.52 g/mol, XLogP of 1.81, 5 rotatable bonds, 3 hydrogen bond donors, and 11 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-methylquinolin-7-yl)oxymethyl]oxolane-3,4-diol is sourced from PubChem (CID 176896161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).