7-[(3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-2-ethynyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C25H38N4O4 — CID 121313202

IUPAC7-[(3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-2-ethynyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESC#CC1(c2ccc3c(N)ncnn23)O[C@H](COCCCC)[C@@H](OCCCC)[C@H]1OCCCC
InChIInChI=1S/C25H38N4O4/c1-5-9-14-30-17-20-22(31-15-10-6-2)23(32-16-11-7-3)25(8-4,33-20)21-13-12-19-24(26)27-18-28-29(19)21/h4,12-13,18,20,22-23H,5-7,9-11,14-17H2,1-3H3,(H2,26,27,28)/t20-,22-,23-,25?/m1/s1
InChIKeyKXXIUVLGYFVPKB-JNVIOWGCSA-N
MW458.60 g/mol
LogP3.73
Rot. Bonds14

About 7-[(3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-2-ethynyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

7-[(3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-2-ethynyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 121313202) has the molecular formula C25H38N4O4 and a molecular weight of 458.60 g/mol. Its IUPAC name is 7-[(3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-2-ethynyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name7-[(3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-2-ethynyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID121313202
Molecular FormulaC25H38N4O4
Molecular Weight458.60 g/mol
Exact Mass458.29
IUPAC Name7-[(3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-2-ethynyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESC#CC1(c2ccc3c(N)ncnn23)O[C@H](COCCCC)[C@@H](OCCCC)[C@H]1OCCCC
InChIInChI=1S/C25H38N4O4/c1-5-9-14-30-17-20-22(31-15-10-6-2)23(32-16-11-7-3)25(8-4,33-20)21-13-12-19-24(26)27-18-28-29(19)21/h4,12-13,18,20,22-23H,5-7,9-11,14-17H2,1-3H3,(H2,26,27,28)/t20-,22-,23-,25?/m1/s1
InChIKeyKXXIUVLGYFVPKB-JNVIOWGCSA-N
XLogP3.73
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
7-[(4S,5R)-4-butoxy-5-(butoxymethyl)-2-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 66807133
(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
7-[(2S,4S,5R)-4-butoxy-5-(butoxymethyl)-2-ethenyloxolan-2-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazine
CID 89143690
(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
[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(ethoxycarbonyloxy)oxolan-2-yl]methyl ethyl carbonate
CID 169042946
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
[(2R,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-hydroxy-12-nonoxydodecyl] hydrogen phosphate
CID 176768833
[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid
CID 121310124
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
[(2R,3R,4R,5R)-4-acetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[3-hexadecoxypropoxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]oxolan-3-yl] acetate
CID 177305219
bis[[(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-methoxy-3-octadecoxypropyl] phosphate
CID 177254923

Frequently Asked Questions

What is the IUPAC name of 7-[(3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-2-ethynyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 7-[(3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-2-ethynyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 121313202) is 7-[(3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-2-ethynyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 7-[(3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-2-ethynyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 7-[(3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-2-ethynyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is C#CC1(c2ccc3c(N)ncnn23)O[C@H](COCCCC)[C@@H](OCCCC)[C@H]1OCCCC.
What is the InChIKey of 7-[(3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-2-ethynyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is KXXIUVLGYFVPKB-JNVIOWGCSA-N. The full InChI is InChI=1S/C25H38N4O4/c1-5-9-14-30-17-20-22(31-15-10-6-2)23(32-16-11-7-3)25(8-4,33-20)21-13-12-19-24(26)27-18-28-29(19)21/h4,12-13,18,20,22-23H,5-7,9-11,14-17H2,1-3H3,(H2,26,27,28)/t20-,22-,23-,25?/m1/s1.
What are the key properties of 7-[(3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-2-ethynyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
7-[(3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-2-ethynyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 458.60 g/mol, XLogP of 3.73, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-2-ethynyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 121313202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).