7-[(3R,4R,5R)-4-butoxy-5-(butoxymethyl)-3-fluoro-2-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C20H31FN4O3 — CID 69264266

IUPAC7-[(3R,4R,5R)-4-butoxy-5-(butoxymethyl)-3-fluoro-2-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCCCCOC[C@H]1OC(C)(c2ccc3c(N)ncnn23)[C@H](F)[C@@H]1OCCCC
InChIInChI=1S/C20H31FN4O3/c1-4-6-10-26-12-15-17(27-11-7-5-2)18(21)20(3,28-15)16-9-8-14-19(22)23-13-24-25(14)16/h8-9,13,15,17-18H,4-7,10-12H2,1-3H3,(H2,22,23,24)/t15-,17-,18-,20?/m1/s1
InChIKeyJGEWMIUYZNBXDT-KIAIFBHISA-N
MW394.49 g/mol
LogP3.27
Rot. Bonds10

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

7-[(3R,4R,5R)-4-butoxy-5-(butoxymethyl)-3-fluoro-2-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 69264266) has the molecular formula C20H31FN4O3 and a molecular weight of 394.49 g/mol. Its IUPAC name is 7-[(3R,4R,5R)-4-butoxy-5-(butoxymethyl)-3-fluoro-2-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name7-[(3R,4R,5R)-4-butoxy-5-(butoxymethyl)-3-fluoro-2-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID69264266
Molecular FormulaC20H31FN4O3
Molecular Weight394.49 g/mol
Exact Mass394.24
IUPAC Name7-[(3R,4R,5R)-4-butoxy-5-(butoxymethyl)-3-fluoro-2-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCCCCOC[C@H]1OC(C)(c2ccc3c(N)ncnn23)[C@H](F)[C@@H]1OCCCC
InChIInChI=1S/C20H31FN4O3/c1-4-6-10-26-12-15-17(27-11-7-5-2)18(21)20(3,28-15)16-9-8-14-19(22)23-13-24-25(14)16/h8-9,13,15,17-18H,4-7,10-12H2,1-3H3,(H2,22,23,24)/t15-,17-,18-,20?/m1/s1
InChIKeyJGEWMIUYZNBXDT-KIAIFBHISA-N
XLogP3.27
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 53.27
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-[(4S,5R)-4-butoxy-5-(butoxymethyl)-2-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 66807133
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
(3S,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol
CID 170560367
[(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
(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3-fluoro-4-methyloxolan-2-ol
CID 58069397
[(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
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl 2-(4,4-difluorocyclohexyl)acetate
CID 170056841
(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,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(2,2-dimethylpropanoyloxymethoxymethyl)-4-hydroxy-5-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate
CID 170056029

Frequently Asked Questions

What is the IUPAC name of 7-[(3R,4R,5R)-4-butoxy-5-(butoxymethyl)-3-fluoro-2-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 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) is 7-[(3R,4R,5R)-4-butoxy-5-(butoxymethyl)-3-fluoro-2-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 7-[(3R,4R,5R)-4-butoxy-5-(butoxymethyl)-3-fluoro-2-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 7-[(3R,4R,5R)-4-butoxy-5-(butoxymethyl)-3-fluoro-2-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is CCCCOC[C@H]1OC(C)(c2ccc3c(N)ncnn23)[C@H](F)[C@@H]1OCCCC.
What is the InChIKey of 7-[(3R,4R,5R)-4-butoxy-5-(butoxymethyl)-3-fluoro-2-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is JGEWMIUYZNBXDT-KIAIFBHISA-N. The full InChI is InChI=1S/C20H31FN4O3/c1-4-6-10-26-12-15-17(27-11-7-5-2)18(21)20(3,28-15)16-9-8-14-19(22)23-13-24-25(14)16/h8-9,13,15,17-18H,4-7,10-12H2,1-3H3,(H2,22,23,24)/t15-,17-,18-,20?/m1/s1.
What are the key properties of 7-[(3R,4R,5R)-4-butoxy-5-(butoxymethyl)-3-fluoro-2-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
7-[(3R,4R,5R)-4-butoxy-5-(butoxymethyl)-3-fluoro-2-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 394.49 g/mol, XLogP of 3.27, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R,4R,5R)-4-butoxy-5-(butoxymethyl)-3-fluoro-2-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 69264266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).