(3S,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol

C25H25FN4O4 — CID 170560367

IUPAC(3S,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol
SMILESNc1ncnn2c(C3(O)O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H]3F)ccc12
InChIInChI=1S/C25H25FN4O4/c26-23-22(33-14-18-9-5-2-6-10-18)20(15-32-13-17-7-3-1-4-8-17)34-25(23,31)21-12-11-19-24(27)28-16-29-30(19)21/h1-12,16,20,22-23,31H,13-15H2,(H2,27,28,29)/t20-,22-,23+,25?/m1/s1
InChIKeyJAGTYGUCEQXPGQ-KVCZMXABSA-N
MW464.50 g/mol
LogP3.00
Rot. Bonds8

About (3S,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol

(3S,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol (PubChem CID 170560367) has the molecular formula C25H25FN4O4 and a molecular weight of 464.50 g/mol. Its IUPAC name is (3S,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol.

Molecular Properties

Compound Name(3S,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol
PubChem CID170560367
Molecular FormulaC25H25FN4O4
Molecular Weight464.50 g/mol
Exact Mass464.19
IUPAC Name(3S,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol
SMILESNc1ncnn2c(C3(O)O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H]3F)ccc12
InChIInChI=1S/C25H25FN4O4/c26-23-22(33-14-18-9-5-2-6-10-18)20(15-32-13-17-7-3-1-4-8-17)34-25(23,31)21-12-11-19-24(27)28-16-29-30(19)21/h1-12,16,20,22-23,31H,13-15H2,(H2,27,28,29)/t20-,22-,23+,25?/m1/s1
InChIKeyJAGTYGUCEQXPGQ-KVCZMXABSA-N
XLogP3.00
TPSA104.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol with MolForge

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Related Compounds

(2R,3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 165408602
(3R,4R,5R)-2-(4-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol
CID 118061067
7-[(3R,4R,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 166673154
(4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol
CID 70964644
(2S,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbonitrile
CID 135371923
(2R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 175943674
7-[(2R,3R,4R,5R)-2-(methyliminomethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 134443534
(3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(fluoromethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 155075081
2-(4-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 123881018
(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3-fluoro-4-methyloxolan-2-ol
CID 58069397
7-[(2S,3S,4S)-3,4-bis(phenylmethoxy)-5,5-bis(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 166038451
7-[(3R,4R,5R)-4-butoxy-5-(butoxymethyl)-3-fluoro-2-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 69264266

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol?
The IUPAC name of (3S,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol (CID 170560367) is (3S,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol.
What is the SMILES notation for (3S,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol?
The canonical SMILES for (3S,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol is Nc1ncnn2c(C3(O)O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H]3F)ccc12.
What is the InChIKey of (3S,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol?
The InChIKey is JAGTYGUCEQXPGQ-KVCZMXABSA-N. The full InChI is InChI=1S/C25H25FN4O4/c26-23-22(33-14-18-9-5-2-6-10-18)20(15-32-13-17-7-3-1-4-8-17)34-25(23,31)21-12-11-19-24(27)28-16-29-30(19)21/h1-12,16,20,22-23,31H,13-15H2,(H2,27,28,29)/t20-,22-,23+,25?/m1/s1.
What are the key properties of (3S,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol?
(3S,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol has a molecular weight of 464.50 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol is sourced from PubChem (CID 170560367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).