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

C19H16N8O — CID 70674589

IUPAC3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESC[C@H](Nc1ncnc2nc[nH]c12)c1nn2cccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C19H16N8O/c1-12(24-17-15-16(21-10-20-15)22-11-23-17)18-25-26-9-5-8-14(26)19(28)27(18)13-6-3-2-4-7-13/h2-12H,1H3,(H2,20,21,22,23,24)/t12-/m0/s1
InChIKeyDHKGAONLXNGQLB-LBPRGKRZSA-N
MW372.39 g/mol
LogP2.32
Rot. Bonds4

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

3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 70674589) has the molecular formula C19H16N8O and a molecular weight of 372.39 g/mol. Its IUPAC name is 3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID70674589
Molecular FormulaC19H16N8O
Molecular Weight372.39 g/mol
Exact Mass372.14
IUPAC Name3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESC[C@H](Nc1ncnc2nc[nH]c12)c1nn2cccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C19H16N8O/c1-12(24-17-15-16(21-10-20-15)22-11-23-17)18-25-26-9-5-8-14(26)19(28)27(18)13-6-3-2-4-7-13/h2-12H,1H3,(H2,20,21,22,23,24)/t12-/m0/s1
InChIKeyDHKGAONLXNGQLB-LBPRGKRZSA-N
XLogP2.32
TPSA105.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 70674589) is 3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]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)ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is C[C@H](Nc1ncnc2nc[nH]c12)c1nn2cccc2c(=O)n1-c1ccccc1.
What is the InChIKey of 3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is DHKGAONLXNGQLB-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H16N8O/c1-12(24-17-15-16(21-10-20-15)22-11-23-17)18-25-26-9-5-8-14(26)19(28)27(18)13-6-3-2-4-7-13/h2-12H,1H3,(H2,20,21,22,23,24)/t12-/m0/s1.
What are the key properties of 3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 372.39 g/mol, XLogP of 2.32, 4 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)ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 70674589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).