(2S,3R,5S)-2-[4-amino-5-(4-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolan-3-ol

C17H17ClN4O3 — CID 162661116

IUPAC(2S,3R,5S)-2-[4-amino-5-(4-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolan-3-ol
SMILESNc1ncnn2c([C@@H]3O[C@H](CO)C[C@H]3O)cc(-c3ccc(Cl)cc3)c12
InChIInChI=1S/C17H17ClN4O3/c18-10-3-1-9(2-4-10)12-6-13(16-14(24)5-11(7-23)25-16)22-15(12)17(19)20-8-21-22/h1-4,6,8,11,14,16,23-24H,5,7H2,(H2,19,20,21)/t11-,14+,16-/m0/s1
InChIKeyCKMPQYCZOQCRDI-PEYYIBSZSA-N
MW360.80 g/mol
LogP1.82
Rot. Bonds3

About (2S,3R,5S)-2-[4-amino-5-(4-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolan-3-ol

(2S,3R,5S)-2-[4-amino-5-(4-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolan-3-ol (PubChem CID 162661116) has the molecular formula C17H17ClN4O3 and a molecular weight of 360.80 g/mol. Its IUPAC name is (2S,3R,5S)-2-[4-amino-5-(4-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2S,3R,5S)-2-[4-amino-5-(4-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolan-3-ol
PubChem CID162661116
Molecular FormulaC17H17ClN4O3
Molecular Weight360.80 g/mol
Exact Mass360.10
IUPAC Name(2S,3R,5S)-2-[4-amino-5-(4-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolan-3-ol
SMILESNc1ncnn2c([C@@H]3O[C@H](CO)C[C@H]3O)cc(-c3ccc(Cl)cc3)c12
InChIInChI=1S/C17H17ClN4O3/c18-10-3-1-9(2-4-10)12-6-13(16-14(24)5-11(7-23)25-16)22-15(12)17(19)20-8-21-22/h1-4,6,8,11,14,16,23-24H,5,7H2,(H2,19,20,21)/t11-,14+,16-/m0/s1
InChIKeyCKMPQYCZOQCRDI-PEYYIBSZSA-N
XLogP1.82
TPSA105.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S)-2-[4-amino-5-(4-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2S,3R,5S)-2-[4-amino-5-(4-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolan-3-ol (CID 162661116) is (2S,3R,5S)-2-[4-amino-5-(4-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2S,3R,5S)-2-[4-amino-5-(4-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2S,3R,5S)-2-[4-amino-5-(4-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolan-3-ol is Nc1ncnn2c([C@@H]3O[C@H](CO)C[C@H]3O)cc(-c3ccc(Cl)cc3)c12.
What is the InChIKey of (2S,3R,5S)-2-[4-amino-5-(4-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolan-3-ol?
The InChIKey is CKMPQYCZOQCRDI-PEYYIBSZSA-N. The full InChI is InChI=1S/C17H17ClN4O3/c18-10-3-1-9(2-4-10)12-6-13(16-14(24)5-11(7-23)25-16)22-15(12)17(19)20-8-21-22/h1-4,6,8,11,14,16,23-24H,5,7H2,(H2,19,20,21)/t11-,14+,16-/m0/s1.
What are the key properties of (2S,3R,5S)-2-[4-amino-5-(4-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolan-3-ol?
(2S,3R,5S)-2-[4-amino-5-(4-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolan-3-ol has a molecular weight of 360.80 g/mol, XLogP of 1.82, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S)-2-[4-amino-5-(4-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 162661116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).