(2R,3R,4S,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-hydroxy-5-(hydroxymethyl)-3-methyl-2-prop-2-enyloxolane-3-carbonitrile

C17H20N4O3 — CID 118404217

IUPAC(2R,3R,4S,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-hydroxy-5-(hydroxymethyl)-3-methyl-2-prop-2-enyloxolane-3-carbonitrile
SMILESC=CC[C@@]1(c2ccc3c(N)ccnn23)O[C@H](CO)[C@@H](O)[C@@]1(C)C#N
InChIInChI=1S/C17H20N4O3/c1-3-7-17(16(2,10-18)15(23)13(9-22)24-17)14-5-4-12-11(19)6-8-20-21(12)14/h3-6,8,13,15,22-23H,1,7,9,19H2,2H3/t13-,15-,16-,17+/m1/s1
InChIKeyCUPBIBFAHYZBQB-DZUCGIPZSA-N
MW328.37 g/mol
LogP0.97
Rot. Bonds4

About (2R,3R,4S,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-hydroxy-5-(hydroxymethyl)-3-methyl-2-prop-2-enyloxolane-3-carbonitrile

(2R,3R,4S,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-hydroxy-5-(hydroxymethyl)-3-methyl-2-prop-2-enyloxolane-3-carbonitrile (PubChem CID 118404217) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-hydroxy-5-(hydroxymethyl)-3-methyl-2-prop-2-enyloxolane-3-carbonitrile.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-hydroxy-5-(hydroxymethyl)-3-methyl-2-prop-2-enyloxolane-3-carbonitrile
PubChem CID118404217
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name(2R,3R,4S,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-hydroxy-5-(hydroxymethyl)-3-methyl-2-prop-2-enyloxolane-3-carbonitrile
SMILESC=CC[C@@]1(c2ccc3c(N)ccnn23)O[C@H](CO)[C@@H](O)[C@@]1(C)C#N
InChIInChI=1S/C17H20N4O3/c1-3-7-17(16(2,10-18)15(23)13(9-22)24-17)14-5-4-12-11(19)6-8-20-21(12)14/h3-6,8,13,15,22-23H,1,7,9,19H2,2H3/t13-,15-,16-,17+/m1/s1
InChIKeyCUPBIBFAHYZBQB-DZUCGIPZSA-N
XLogP0.97
TPSA116.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R,3R,4S,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-hydroxy-5-(hydroxymethyl)-3-methyl-2-prop-2-enyloxolane-3-carbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

(2S,3R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-2-methyloxolane-3-carbonitrile
CID 122677700
(2R,3R,4S,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 158738508
(2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile
CID 74222476
(2R,3S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 171760244
(2R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 139035242
(2R,3R,4R,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolane-2-carbonitrile;(3R,4R,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-ol
CID 158342605
(3R,4R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-5-(hydroxymethyl)-3-methyloxolane-2,4-diol
CID 147770272
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 3-hexadecoxypropyl hydrogen phosphate
CID 170088465
(4aR,6R,7R,7aR)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-7-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile
CID 58039189
[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-amino-2-methylpropanoate
CID 163874980
[[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-3-hydroxy-5-methoxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118408638
(2R,3R,4S,5R)-2-(4-amino-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2,3-dicarbonitrile
CID 167208086

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-hydroxy-5-(hydroxymethyl)-3-methyl-2-prop-2-enyloxolane-3-carbonitrile?
The IUPAC name of (2R,3R,4S,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-hydroxy-5-(hydroxymethyl)-3-methyl-2-prop-2-enyloxolane-3-carbonitrile (CID 118404217) is (2R,3R,4S,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-hydroxy-5-(hydroxymethyl)-3-methyl-2-prop-2-enyloxolane-3-carbonitrile.
What is the SMILES notation for (2R,3R,4S,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-hydroxy-5-(hydroxymethyl)-3-methyl-2-prop-2-enyloxolane-3-carbonitrile?
The canonical SMILES for (2R,3R,4S,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-hydroxy-5-(hydroxymethyl)-3-methyl-2-prop-2-enyloxolane-3-carbonitrile is C=CC[C@@]1(c2ccc3c(N)ccnn23)O[C@H](CO)[C@@H](O)[C@@]1(C)C#N.
What is the InChIKey of (2R,3R,4S,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-hydroxy-5-(hydroxymethyl)-3-methyl-2-prop-2-enyloxolane-3-carbonitrile?
The InChIKey is CUPBIBFAHYZBQB-DZUCGIPZSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-3-7-17(16(2,10-18)15(23)13(9-22)24-17)14-5-4-12-11(19)6-8-20-21(12)14/h3-6,8,13,15,22-23H,1,7,9,19H2,2H3/t13-,15-,16-,17+/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-hydroxy-5-(hydroxymethyl)-3-methyl-2-prop-2-enyloxolane-3-carbonitrile?
(2R,3R,4S,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-hydroxy-5-(hydroxymethyl)-3-methyl-2-prop-2-enyloxolane-3-carbonitrile has a molecular weight of 328.37 g/mol, XLogP of 0.97, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-hydroxy-5-(hydroxymethyl)-3-methyl-2-prop-2-enyloxolane-3-carbonitrile is sourced from PubChem (CID 118404217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).