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

C19H29FN4O3 — CID 69262737

IUPAC7-[(3S,4R,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCCCCOC[C@H]1OC(c2ccc3c(N)ncnn23)[C@H](F)[C@@H]1OCCCC
InChIInChI=1S/C19H29FN4O3/c1-3-5-9-25-11-15-18(26-10-6-4-2)16(20)17(27-15)13-7-8-14-19(21)22-12-23-24(13)14/h7-8,12,15-18H,3-6,9-11H2,1-2H3,(H2,21,22,23)/t15-,16+,17?,18-/m1/s1
InChIKeyWJDJWIFEXILRPZ-UJJTZGENSA-N
MW380.46 g/mol
LogP3.09
Rot. Bonds10

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

7-[(3S,4R,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 69262737) has the molecular formula C19H29FN4O3 and a molecular weight of 380.46 g/mol. Its IUPAC name is 7-[(3S,4R,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name7-[(3S,4R,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID69262737
Molecular FormulaC19H29FN4O3
Molecular Weight380.46 g/mol
Exact Mass380.22
IUPAC Name7-[(3S,4R,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCCCCOC[C@H]1OC(c2ccc3c(N)ncnn23)[C@H](F)[C@@H]1OCCCC
InChIInChI=1S/C19H29FN4O3/c1-3-5-9-25-11-15-18(26-10-6-4-2)16(20)17(27-15)13-7-8-14-19(21)22-12-23-24(13)14/h7-8,12,15-18H,3-6,9-11H2,1-2H3,(H2,21,22,23)/t15-,16+,17?,18-/m1/s1
InChIKeyWJDJWIFEXILRPZ-UJJTZGENSA-N
XLogP3.09
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 53.09
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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Frequently Asked Questions

What is the IUPAC name of 7-[(3S,4R,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 7-[(3S,4R,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 69262737) is 7-[(3S,4R,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 7-[(3S,4R,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 7-[(3S,4R,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is CCCCOC[C@H]1OC(c2ccc3c(N)ncnn23)[C@H](F)[C@@H]1OCCCC.
What is the InChIKey of 7-[(3S,4R,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is WJDJWIFEXILRPZ-UJJTZGENSA-N. The full InChI is InChI=1S/C19H29FN4O3/c1-3-5-9-25-11-15-18(26-10-6-4-2)16(20)17(27-15)13-7-8-14-19(21)22-12-23-24(13)14/h7-8,12,15-18H,3-6,9-11H2,1-2H3,(H2,21,22,23)/t15-,16+,17?,18-/m1/s1.
What are the key properties of 7-[(3S,4R,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
7-[(3S,4R,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 380.46 g/mol, XLogP of 3.09, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3S,4R,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 69262737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).