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

C20H18N8O — CID 70674587

IUPAC4-amino-6-[[(1S)-1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]amino]pyrimidine-5-carbonitrile
SMILESCC[C@H](Nc1ncnc(N)c1C#N)c1nn2cccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C20H18N8O/c1-2-15(25-18-14(11-21)17(22)23-12-24-18)19-26-27-10-6-9-16(27)20(29)28(19)13-7-4-3-5-8-13/h3-10,12,15H,2H2,1H3,(H3,22,23,24,25)/t15-/m0/s1
InChIKeyYEAQFJHFUKZGSD-HNNXBMFYSA-N
MW386.42 g/mol
LogP2.29
Rot. Bonds5

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

4-amino-6-[[(1S)-1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]amino]pyrimidine-5-carbonitrile (PubChem CID 70674587) has the molecular formula C20H18N8O and a molecular weight of 386.42 g/mol. Its IUPAC name is 4-amino-6-[[(1S)-1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]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)propyl]amino]pyrimidine-5-carbonitrile
PubChem CID70674587
Molecular FormulaC20H18N8O
Molecular Weight386.42 g/mol
Exact Mass386.16
IUPAC Name4-amino-6-[[(1S)-1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]amino]pyrimidine-5-carbonitrile
SMILESCC[C@H](Nc1ncnc(N)c1C#N)c1nn2cccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C20H18N8O/c1-2-15(25-18-14(11-21)17(22)23-12-24-18)19-26-27-10-6-9-16(27)20(29)28(19)13-7-4-3-5-8-13/h3-10,12,15H,2H2,1H3,(H3,22,23,24,25)/t15-/m0/s1
InChIKeyYEAQFJHFUKZGSD-HNNXBMFYSA-N
XLogP2.29
TPSA126.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-amino-6-[[(1S)-1-[4-oxo-3-phenyl-7-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 70674249
3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]imidazo[2,1-f][1,2,4]triazin-4-one
CID 71466532
2-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 90102357
4-amino-6-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71274081
N-[3-[4-amino-6-[1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]phenyl]-4-hydroxybenzenesulfonamide
CID 90102015
2,4-diamino-6-[[(1S)-1-[3-(6-amino-3-pyridinyl)-5-chloro-4-oxoquinazolin-2-yl]propyl]amino]pyrimidine-5-carbonitrile
CID 86763073
4-amino-6-[1-[3-(3-fluorophenyl)-4-oxopyrrolo[1,2-a][1,3,5]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 70922102
2,4-diamino-6-[[(1R)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)propyl]amino]pyrimidine-5-carbonitrile
CID 86762888
2,4-diamino-6-[1-[3-(3,5-difluorophenyl)-8-fluoro-4-oxoquinazolin-2-yl]propylamino]pyrimidine-5-carbonitrile
CID 90235023
3-benzyl-2-[1-(benzylamino)propyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 22180079
4-amino-6-[1-[(2S)-1-methyl-3-phenyl-2H-imidazol-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 151955106
4-amino-6-[[(1S)-1-[3-(3-aminophenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118571566

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)propyl]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)propyl]amino]pyrimidine-5-carbonitrile (CID 70674587) is 4-amino-6-[[(1S)-1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]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)propyl]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)propyl]amino]pyrimidine-5-carbonitrile is CC[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)propyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is YEAQFJHFUKZGSD-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H18N8O/c1-2-15(25-18-14(11-21)17(22)23-12-24-18)19-26-27-10-6-9-16(27)20(29)28(19)13-7-4-3-5-8-13/h3-10,12,15H,2H2,1H3,(H3,22,23,24,25)/t15-/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)propyl]amino]pyrimidine-5-carbonitrile?
4-amino-6-[[(1S)-1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 386.42 g/mol, XLogP of 2.29, 5 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)propyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 70674587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).