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

C19H14ClFN8O — CID 73053371

IUPAC5-chloro-3-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCC(Nc1ncnc2nc[nH]c12)c1nn2ccc(Cl)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C19H14ClFN8O/c1-10(26-17-14-16(23-8-22-14)24-9-25-17)18-27-28-6-5-13(20)15(28)19(30)29(18)12-4-2-3-11(21)7-12/h2-10H,1H3,(H2,22,23,24,25,26)
InChIKeyUFHOEBIGYUILOY-UHFFFAOYSA-N
MW424.83 g/mol
LogP3.12
Rot. Bonds4

About 5-chloro-3-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one

5-chloro-3-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 73053371) has the molecular formula C19H14ClFN8O and a molecular weight of 424.83 g/mol. Its IUPAC name is 5-chloro-3-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name5-chloro-3-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID73053371
Molecular FormulaC19H14ClFN8O
Molecular Weight424.83 g/mol
Exact Mass424.10
IUPAC Name5-chloro-3-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCC(Nc1ncnc2nc[nH]c12)c1nn2ccc(Cl)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C19H14ClFN8O/c1-10(26-17-14-16(23-8-22-14)24-9-25-17)18-27-28-6-5-13(20)15(28)19(30)29(18)12-4-2-3-11(21)7-12/h2-10H,1H3,(H2,22,23,24,25,26)
InChIKeyUFHOEBIGYUILOY-UHFFFAOYSA-N
XLogP3.12
TPSA105.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.83
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[(1S)-1-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]-2-methyl-6H-pyrimido[4,5-d]pyrimidin-5-one
CID 137294818
5-fluoro-3-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043702
5-chloro-3-(3-fluorophenyl)-2-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 134433516
N-[1-[3,4-dichloro-1-(3-fluorophenyl)indol-2-yl]ethyl]-7H-purin-6-amine
CID 54767317
8-chloro-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]pyrrolo[1,2-a]pyrazin-1-one
CID 90064115
6-fluoro-3-phenyl-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043854
4-[[(1S)-1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-6H-pyrimido[4,5-d]pyrimidin-5-one
CID 137294839
3-(3,5-difluorophenyl)-6-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118044120
3-(3,5-difluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]pyrrolo[1,2-a][1,3,5]triazin-4-one
CID 70922299
3-(4-chlorophenyl)-6-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118044334
5-chloro-6-fluoro-3-(3-fluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 118044336
N-[1-[1-(3-fluorophenyl)-3-methylindol-2-yl]ethyl]-7H-purin-6-amine
CID 54767321

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 5-chloro-3-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 73053371) is 5-chloro-3-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 5-chloro-3-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 5-chloro-3-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is CC(Nc1ncnc2nc[nH]c12)c1nn2ccc(Cl)c2c(=O)n1-c1cccc(F)c1.
What is the InChIKey of 5-chloro-3-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is UFHOEBIGYUILOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN8O/c1-10(26-17-14-16(23-8-22-14)24-9-25-17)18-27-28-6-5-13(20)15(28)19(30)29(18)12-4-2-3-11(21)7-12/h2-10H,1H3,(H2,22,23,24,25,26).
What are the key properties of 5-chloro-3-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
5-chloro-3-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 424.83 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 73053371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).