3-phenyl-2-[1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one

C21H18N8O — CID 144557639

IUPAC3-phenyl-2-[1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=c1c2cccn2nc(C2CCCN2c2ncnc3nc[nH]c23)n1-c1ccccc1
InChIInChI=1S/C21H18N8O/c30-21-16-9-5-11-28(16)26-19(29(21)14-6-2-1-3-7-14)15-8-4-10-27(15)20-17-18(23-12-22-17)24-13-25-20/h1-3,5-7,9,11-13,15H,4,8,10H2,(H,22,23,24,25)
InChIKeySROFVJBCNYOZIX-UHFFFAOYSA-N
MW398.43 g/mol
LogP2.49
Rot. Bonds3

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

3-phenyl-2-[1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 144557639) has the molecular formula C21H18N8O and a molecular weight of 398.43 g/mol. Its IUPAC name is 3-phenyl-2-[1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-phenyl-2-[1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID144557639
Molecular FormulaC21H18N8O
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Name3-phenyl-2-[1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=c1c2cccn2nc(C2CCCN2c2ncnc3nc[nH]c23)n1-c1ccccc1
InChIInChI=1S/C21H18N8O/c30-21-16-9-5-11-28(16)26-19(29(21)14-6-2-1-3-7-14)15-8-4-10-27(15)20-17-18(23-12-22-17)24-13-25-20/h1-3,5-7,9,11-13,15H,4,8,10H2,(H,22,23,24,25)
InChIKeySROFVJBCNYOZIX-UHFFFAOYSA-N
XLogP2.49
TPSA97.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-(3-fluorophenyl)-2-[1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 123594169
3-(3-chlorophenyl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73051645
3-(3-chlorophenyl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
CID 161196933
2-[(2S)-1-(2-amino-7H-purin-6-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
CID 159391912
4-oxo-3-phenyl-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
CID 118446040
4-[2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 118468920
5-fluoro-3-(3-fluorophenyl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
CID 161068752
4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one
CID 137294801
6-(2-phenylpyrrolidin-1-yl)-7H-purine
CID 172882054
5-chloro-2-[(2S)-1-(2-fluoro-7H-purin-6-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73052606
5-chloro-2-[1-(2-fluoro-7H-purin-6-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 123160248
2-[(2S)-1-(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
CID 158509052

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 3-phenyl-2-[1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 144557639) is 3-phenyl-2-[1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 3-phenyl-2-[1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 3-phenyl-2-[1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one is O=c1c2cccn2nc(C2CCCN2c2ncnc3nc[nH]c23)n1-c1ccccc1.
What is the InChIKey of 3-phenyl-2-[1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is SROFVJBCNYOZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N8O/c30-21-16-9-5-11-28(16)26-19(29(21)14-6-2-1-3-7-14)15-8-4-10-27(15)20-17-18(23-12-22-17)24-13-25-20/h1-3,5-7,9,11-13,15H,4,8,10H2,(H,22,23,24,25).
What are the key properties of 3-phenyl-2-[1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
3-phenyl-2-[1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 398.43 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-[1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 144557639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).