7-[(4S,5R)-4-butoxy-5-(butoxymethyl)-2-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C20H32N4O3 — CID 66807133

IUPAC7-[(4S,5R)-4-butoxy-5-(butoxymethyl)-2-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCCCCOC[C@H]1OC(C)(c2ccc3c(N)ncnn23)C[C@@H]1OCCCC
InChIInChI=1S/C20H32N4O3/c1-4-6-10-25-13-17-16(26-11-7-5-2)12-20(3,27-17)18-9-8-15-19(21)22-14-23-24(15)18/h8-9,14,16-17H,4-7,10-13H2,1-3H3,(H2,21,22,23)/t16-,17+,20?/m0/s1
InChIKeyVEXVOFWBHQORQK-QJNHQHDKSA-N
MW376.50 g/mol
LogP3.32
Rot. Bonds10

About 7-[(4S,5R)-4-butoxy-5-(butoxymethyl)-2-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

7-[(4S,5R)-4-butoxy-5-(butoxymethyl)-2-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 66807133) has the molecular formula C20H32N4O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is 7-[(4S,5R)-4-butoxy-5-(butoxymethyl)-2-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name7-[(4S,5R)-4-butoxy-5-(butoxymethyl)-2-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID66807133
Molecular FormulaC20H32N4O3
Molecular Weight376.50 g/mol
Exact Mass376.25
IUPAC Name7-[(4S,5R)-4-butoxy-5-(butoxymethyl)-2-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCCCCOC[C@H]1OC(C)(c2ccc3c(N)ncnn23)C[C@@H]1OCCCC
InChIInChI=1S/C20H32N4O3/c1-4-6-10-25-13-17-16(26-11-7-5-2)12-20(3,27-17)18-9-8-15-19(21)22-14-23-24(15)18/h8-9,14,16-17H,4-7,10-13H2,1-3H3,(H2,21,22,23)/t16-,17+,20?/m0/s1
InChIKeyVEXVOFWBHQORQK-QJNHQHDKSA-N
XLogP3.32
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[(3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-2-ethynyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 121313202
7-[(2S,4S,5R)-4-butoxy-5-(butoxymethyl)-2-ethenyloxolan-2-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazine
CID 89143690
[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-3-propanoyloxyoxolan-2-yl]methyl propanoate
CID 167258638
(4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol
CID 70964644
[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyloxolan-2-yl]methyl methyl carbonate
CID 169174205
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl [(2R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] carbonate
CID 170200927
(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,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyloxolan-2-yl]methyl acetate
CID 167081646
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-methyl-3-propanoyloxyoxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate
CID 170056044
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl 3-hexadecylsulfanylpropyl hydrogen phosphate
CID 163260019
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-methyl-2-(2-methylpropanoyloxymethyl)oxolan-3-yl]oxymethyl 2,2-dimethylpropanoate
CID 170055990

Frequently Asked Questions

What is the IUPAC name of 7-[(4S,5R)-4-butoxy-5-(butoxymethyl)-2-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 7-[(4S,5R)-4-butoxy-5-(butoxymethyl)-2-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 66807133) is 7-[(4S,5R)-4-butoxy-5-(butoxymethyl)-2-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 7-[(4S,5R)-4-butoxy-5-(butoxymethyl)-2-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 7-[(4S,5R)-4-butoxy-5-(butoxymethyl)-2-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is CCCCOC[C@H]1OC(C)(c2ccc3c(N)ncnn23)C[C@@H]1OCCCC.
What is the InChIKey of 7-[(4S,5R)-4-butoxy-5-(butoxymethyl)-2-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is VEXVOFWBHQORQK-QJNHQHDKSA-N. The full InChI is InChI=1S/C20H32N4O3/c1-4-6-10-25-13-17-16(26-11-7-5-2)12-20(3,27-17)18-9-8-15-19(21)22-14-23-24(15)18/h8-9,14,16-17H,4-7,10-13H2,1-3H3,(H2,21,22,23)/t16-,17+,20?/m0/s1.
What are the key properties of 7-[(4S,5R)-4-butoxy-5-(butoxymethyl)-2-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
7-[(4S,5R)-4-butoxy-5-(butoxymethyl)-2-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 376.50 g/mol, XLogP of 3.32, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4S,5R)-4-butoxy-5-(butoxymethyl)-2-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 66807133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).