4-amino-6-[[(1S)-1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile

C19H16N8O — CID 70674592

IUPAC4-amino-6-[[(1S)-1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncnc(N)c1C#N)c1nn2cccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C19H16N8O/c1-12(24-17-14(10-20)16(21)22-11-23-17)18-25-26-9-5-8-15(26)19(28)27(18)13-6-3-2-4-7-13/h2-9,11-12H,1H3,(H3,21,22,23,24)/t12-/m0/s1
InChIKeyMDMKWYWCJZMADI-LBPRGKRZSA-N
MW372.39 g/mol
LogP1.90
Rot. Bonds4

About 4-amino-6-[[(1S)-1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile

4-amino-6-[[(1S)-1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 70674592) has the molecular formula C19H16N8O and a molecular weight of 372.39 g/mol. Its IUPAC name is 4-amino-6-[[(1S)-1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[[(1S)-1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID70674592
Molecular FormulaC19H16N8O
Molecular Weight372.39 g/mol
Exact Mass372.14
IUPAC Name4-amino-6-[[(1S)-1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncnc(N)c1C#N)c1nn2cccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C19H16N8O/c1-12(24-17-14(10-20)16(21)22-11-23-17)18-25-26-9-5-8-15(26)19(28)27(18)13-6-3-2-4-7-13/h2-9,11-12H,1H3,(H3,21,22,23,24)/t12-/m0/s1
InChIKeyMDMKWYWCJZMADI-LBPRGKRZSA-N
XLogP1.90
TPSA126.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[[(1S)-1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[[(1S)-1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile (CID 70674592) is 4-amino-6-[[(1S)-1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[[(1S)-1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[[(1S)-1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1ncnc(N)c1C#N)c1nn2cccc2c(=O)n1-c1ccccc1.
What is the InChIKey of 4-amino-6-[[(1S)-1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is MDMKWYWCJZMADI-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H16N8O/c1-12(24-17-14(10-20)16(21)22-11-23-17)18-25-26-9-5-8-15(26)19(28)27(18)13-6-3-2-4-7-13/h2-9,11-12H,1H3,(H3,21,22,23,24)/t12-/m0/s1.
What are the key properties of 4-amino-6-[[(1S)-1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile?
4-amino-6-[[(1S)-1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 372.39 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[[(1S)-1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 70674592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).