N-[[(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl]naphthalene-2-sulfinamide;propane-2,2-diol

C24H29N5O4S — CID 170601299

IUPACN-[[(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl]naphthalene-2-sulfinamide;propane-2,2-diol
SMILESCC(C)(O)O.Nc1ncnn2c([C@H]3CCC(CNS(=O)c4ccc5ccccc5c4)O3)ccc12
InChIInChI=1S/C21H21N5O2S.C3H8O2/c22-21-19-9-8-18(26(19)24-13-23-21)20-10-6-16(28-20)12-25-29(27)17-7-5-14-3-1-2-4-15(14)11-17;1-3(2,4)5/h1-5,7-9,11,13,16,20,25H,6,10,12H2,(H2,22,23,24);4-5H,1-2H3/t16?,20-,29?;/m1./s1
InChIKeyVLEAKJBURJPUIO-PIKHGTGKSA-N
MW483.59 g/mol
LogP2.70
Rot. Bonds5

About N-[[(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl]naphthalene-2-sulfinamide;propane-2,2-diol

N-[[(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl]naphthalene-2-sulfinamide;propane-2,2-diol (PubChem CID 170601299) has the molecular formula C24H29N5O4S and a molecular weight of 483.59 g/mol. Its IUPAC name is N-[[(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl]naphthalene-2-sulfinamide;propane-2,2-diol.

Molecular Properties

Compound NameN-[[(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl]naphthalene-2-sulfinamide;propane-2,2-diol
PubChem CID170601299
Molecular FormulaC24H29N5O4S
Molecular Weight483.59 g/mol
Exact Mass483.19
IUPAC NameN-[[(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl]naphthalene-2-sulfinamide;propane-2,2-diol
SMILESCC(C)(O)O.Nc1ncnn2c([C@H]3CCC(CNS(=O)c4ccc5ccccc5c4)O3)ccc12
InChIInChI=1S/C21H21N5O2S.C3H8O2/c22-21-19-9-8-18(26(19)24-13-23-21)20-10-6-16(28-20)12-25-29(27)17-7-5-14-3-1-2-4-15(14)11-17;1-3(2,4)5/h1-5,7-9,11,13,16,20,25H,6,10,12H2,(H2,22,23,24);4-5H,1-2H3/t16?,20-,29?;/m1./s1
InChIKeyVLEAKJBURJPUIO-PIKHGTGKSA-N
XLogP2.70
TPSA135.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl acetate
CID 166531010
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 142386433
cyclobutyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate
CID 166919732
ethyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]-3-phenylpropanoate
CID 145074550
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methanol;formonitrile;2-methylbutan-2-ol;bis(2-methylbutan-2-yl hydrogen carbonate);yttrium
CID 169174180
7-[(2R,5S)-5-[[3,3-difluoro-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;propane-2,2-diol
CID 145365080
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl ethyl carbonate;propane-1,1-diol
CID 169174248
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-(4,4-dimethylcyclohexyl)acetate;formonitrile
CID 166531208
7-[[5-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy]quinoline
CID 166776434
cyclobutyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 166862518
7-[(2R,5S)-5-[(8-ethyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 156542917
N'-[7-[5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N,N-dimethylmethanimidamide;propane-2,2-diol
CID 172567830

Frequently Asked Questions

What is the IUPAC name of N-[[(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl]naphthalene-2-sulfinamide;propane-2,2-diol?
The IUPAC name of N-[[(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl]naphthalene-2-sulfinamide;propane-2,2-diol (CID 170601299) is N-[[(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl]naphthalene-2-sulfinamide;propane-2,2-diol.
What is the SMILES notation for N-[[(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl]naphthalene-2-sulfinamide;propane-2,2-diol?
The canonical SMILES for N-[[(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl]naphthalene-2-sulfinamide;propane-2,2-diol is CC(C)(O)O.Nc1ncnn2c([C@H]3CCC(CNS(=O)c4ccc5ccccc5c4)O3)ccc12.
What is the InChIKey of N-[[(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl]naphthalene-2-sulfinamide;propane-2,2-diol?
The InChIKey is VLEAKJBURJPUIO-PIKHGTGKSA-N. The full InChI is InChI=1S/C21H21N5O2S.C3H8O2/c22-21-19-9-8-18(26(19)24-13-23-21)20-10-6-16(28-20)12-25-29(27)17-7-5-14-3-1-2-4-15(14)11-17;1-3(2,4)5/h1-5,7-9,11,13,16,20,25H,6,10,12H2,(H2,22,23,24);4-5H,1-2H3/t16?,20-,29?;/m1./s1.
What are the key properties of N-[[(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl]naphthalene-2-sulfinamide;propane-2,2-diol?
N-[[(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl]naphthalene-2-sulfinamide;propane-2,2-diol has a molecular weight of 483.59 g/mol, XLogP of 2.70, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl]naphthalene-2-sulfinamide;propane-2,2-diol is sourced from PubChem (CID 170601299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).