3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]pyrrolo[2,1-f][1,2,4]triazin-4-one

C20H18N8O — CID 70674471

IUPAC3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCC[C@H](Nc1ncnc2nc[nH]c12)c1nn2cccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C20H18N8O/c1-2-14(25-18-16-17(22-11-21-16)23-12-24-18)19-26-27-10-6-9-15(27)20(29)28(19)13-7-4-3-5-8-13/h3-12,14H,2H2,1H3,(H2,21,22,23,24,25)/t14-/m0/s1
InChIKeyAWZVQHUXYBJHNH-AWEZNQCLSA-N
MW386.42 g/mol
LogP2.71
Rot. Bonds5

About 3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]pyrrolo[2,1-f][1,2,4]triazin-4-one

3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 70674471) has the molecular formula C20H18N8O and a molecular weight of 386.42 g/mol. Its IUPAC name is 3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID70674471
Molecular FormulaC20H18N8O
Molecular Weight386.42 g/mol
Exact Mass386.16
IUPAC Name3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCC[C@H](Nc1ncnc2nc[nH]c12)c1nn2cccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C20H18N8O/c1-2-14(25-18-16-17(22-11-21-16)23-12-24-18)19-26-27-10-6-9-15(27)20(29)28(19)13-7-4-3-5-8-13/h3-12,14H,2H2,1H3,(H2,21,22,23,24,25)/t14-/m0/s1
InChIKeyAWZVQHUXYBJHNH-AWEZNQCLSA-N
XLogP2.71
TPSA105.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]pyrrolo[2,1-f][1,2,4]triazin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 70674471) is 3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is CC[C@H](Nc1ncnc2nc[nH]c12)c1nn2cccc2c(=O)n1-c1ccccc1.
What is the InChIKey of 3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is AWZVQHUXYBJHNH-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H18N8O/c1-2-14(25-18-16-17(22-11-21-16)23-12-24-18)19-26-27-10-6-9-15(27)20(29)28(19)13-7-4-3-5-8-13/h3-12,14H,2H2,1H3,(H2,21,22,23,24,25)/t14-/m0/s1.
What are the key properties of 3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 386.42 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 70674471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).