CID 174087143

C17H19B3N6O5 — CID 174087143

IUPAC—
SMILES[B]c1cc([C@]2(C#N)OC(C([B])([B])OC(=O)[C@@H](N)C(C)C)[C@@H](O)[C@H]2O)n2ncnc(N)c12
InChIInChI=1S/C17H19B3N6O5/c1-6(2)9(22)15(29)31-17(19,20)13-11(27)12(28)16(4-21,30-13)8-3-7(18)10-14(23)24-5-25-26(8)10/h3,5-6,9,11-13,27-28H,22H2,1-2H3,(H2,23,24,25)/t9-,11-,12+,13?,16-/m0/s1
InChIKeyXIGHZRUZMIBDKZ-OLCQNURNSA-N
MW419.81 g/mol
LogP-3.54
Rot. Bonds5

About CID 174087143

CID 174087143 (PubChem CID 174087143) has the molecular formula C17H19B3N6O5 and a molecular weight of 419.81 g/mol.

Molecular Properties

Compound NameCID 174087143
PubChem CID174087143
Molecular FormulaC17H19B3N6O5
Molecular Weight419.81 g/mol
Exact Mass420.17
IUPAC Name—
SMILES[B]c1cc([C@]2(C#N)OC(C([B])([B])OC(=O)[C@@H](N)C(C)C)[C@@H](O)[C@H]2O)n2ncnc(N)c12
InChIInChI=1S/C17H19B3N6O5/c1-6(2)9(22)15(29)31-17(19,20)13-11(27)12(28)16(4-21,30-13)8-3-7(18)10-14(23)24-5-25-26(8)10/h3,5-6,9,11-13,27-28H,22H2,1-2H3,(H2,23,24,25)/t9-,11-,12+,13?,16-/m0/s1
InChIKeyXIGHZRUZMIBDKZ-OLCQNURNSA-N
XLogP-3.54
TPSA182.01 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.81
LogP ≤ 5-3.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze CID 174087143 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

CID 174087141
CID 174087141
CID 174087116
CID 174087116
[(2R,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 167155664
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl (2R)-2,3,3-trimethylbutanoate
CID 170054971
[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]-dideuteriomethyl] 2-methylpropanoate
CID 168841365
[(2R,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl cyclobutanecarboxylate
CID 167155669
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-cyclohexylpropanoate
CID 166531180
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxy-3-propanoyloxyoxolan-2-yl]methyl (2S)-2,3,3-trimethylbutanoate
CID 170054997
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-fluoroprop-2-enoate
CID 171753867
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl pent-1-en-2-yl carbonate
CID 169174281
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl formate
CID 167006293
(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

Frequently Asked Questions

What is the IUPAC name of CID 174087143?
The IUPAC name of CID 174087143 (CID 174087143) is not available.
What is the SMILES notation for CID 174087143?
The canonical SMILES for CID 174087143 is [B]c1cc([C@]2(C#N)OC(C([B])([B])OC(=O)[C@@H](N)C(C)C)[C@@H](O)[C@H]2O)n2ncnc(N)c12.
What is the InChIKey of CID 174087143?
The InChIKey is XIGHZRUZMIBDKZ-OLCQNURNSA-N. The full InChI is InChI=1S/C17H19B3N6O5/c1-6(2)9(22)15(29)31-17(19,20)13-11(27)12(28)16(4-21,30-13)8-3-7(18)10-14(23)24-5-25-26(8)10/h3,5-6,9,11-13,27-28H,22H2,1-2H3,(H2,23,24,25)/t9-,11-,12+,13?,16-/m0/s1.
What are the key properties of CID 174087143?
CID 174087143 has a molecular weight of 419.81 g/mol, XLogP of -3.54, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174087143 is sourced from PubChem (CID 174087143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).