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

C20H18N8O — CID 134133218

IUPAC4-amino-6-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
SMILESCc1ccn2nc([C@H](C)Nc3ncnc(N)c3C#N)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C20H18N8O/c1-12-8-9-27-16(12)20(29)28(14-6-4-3-5-7-14)19(26-27)13(2)25-18-15(10-21)17(22)23-11-24-18/h3-9,11,13H,1-2H3,(H3,22,23,24,25)/t13-/m0/s1
InChIKeyJRRIJVZLPMMJSV-ZDUSSCGKSA-N
MW386.42 g/mol
LogP2.21
Rot. Bonds4

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

4-amino-6-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 134133218) has the molecular formula C20H18N8O and a molecular weight of 386.42 g/mol. Its IUPAC name is 4-amino-6-[[(1S)-1-(5-methyl-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-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID134133218
Molecular FormulaC20H18N8O
Molecular Weight386.42 g/mol
Exact Mass386.16
IUPAC Name4-amino-6-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
SMILESCc1ccn2nc([C@H](C)Nc3ncnc(N)c3C#N)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C20H18N8O/c1-12-8-9-27-16(12)20(29)28(14-6-4-3-5-7-14)19(26-27)13(2)25-18-15(10-21)17(22)23-11-24-18/h3-9,11,13H,1-2H3,(H3,22,23,24,25)/t13-/m0/s1
InChIKeyJRRIJVZLPMMJSV-ZDUSSCGKSA-N
XLogP2.21
TPSA126.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 52.21
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-(5-methyl-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-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile (CID 134133218) is 4-amino-6-[[(1S)-1-(5-methyl-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-(5-methyl-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-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile is Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3C#N)n(-c3ccccc3)c(=O)c12.
What is the InChIKey of 4-amino-6-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is JRRIJVZLPMMJSV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H18N8O/c1-12-8-9-27-16(12)20(29)28(14-6-4-3-5-7-14)19(26-27)13(2)25-18-15(10-21)17(22)23-11-24-18/h3-9,11,13H,1-2H3,(H3,22,23,24,25)/t13-/m0/s1.
What are the key properties of 4-amino-6-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile?
4-amino-6-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 386.42 g/mol, XLogP of 2.21, 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-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 134133218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).