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

C20H16N8O — CID 134150930

IUPAC4-amino-6-[[1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)cyclopropyl]amino]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)ncnc1NC1(c2nn3cccc3c(=O)n2-c2ccccc2)CC1
InChIInChI=1S/C20H16N8O/c21-11-14-16(22)23-12-24-17(14)25-20(8-9-20)19-26-27-10-4-7-15(27)18(29)28(19)13-5-2-1-3-6-13/h1-7,10,12H,8-9H2,(H3,22,23,24,25)
InChIKeyGGQBHVHPSRDOLQ-UHFFFAOYSA-N
MW384.40 g/mol
LogP1.83
Rot. Bonds4

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

4-amino-6-[[1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)cyclopropyl]amino]pyrimidine-5-carbonitrile (PubChem CID 134150930) has the molecular formula C20H16N8O and a molecular weight of 384.40 g/mol. Its IUPAC name is 4-amino-6-[[1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)cyclopropyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[[1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)cyclopropyl]amino]pyrimidine-5-carbonitrile
PubChem CID134150930
Molecular FormulaC20H16N8O
Molecular Weight384.40 g/mol
Exact Mass384.14
IUPAC Name4-amino-6-[[1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)cyclopropyl]amino]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)ncnc1NC1(c2nn3cccc3c(=O)n2-c2ccccc2)CC1
InChIInChI=1S/C20H16N8O/c21-11-14-16(22)23-12-24-17(14)25-20(8-9-20)19-26-27-10-4-7-15(27)18(29)28(19)13-5-2-1-3-6-13/h1-7,10,12H,8-9H2,(H3,22,23,24,25)
InChIKeyGGQBHVHPSRDOLQ-UHFFFAOYSA-N
XLogP1.83
TPSA126.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[[1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)cyclopropyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[[1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)cyclopropyl]amino]pyrimidine-5-carbonitrile (CID 134150930) is 4-amino-6-[[1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)cyclopropyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[[1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)cyclopropyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[[1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)cyclopropyl]amino]pyrimidine-5-carbonitrile is N#Cc1c(N)ncnc1NC1(c2nn3cccc3c(=O)n2-c2ccccc2)CC1.
What is the InChIKey of 4-amino-6-[[1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)cyclopropyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is GGQBHVHPSRDOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N8O/c21-11-14-16(22)23-12-24-17(14)25-20(8-9-20)19-26-27-10-4-7-15(27)18(29)28(19)13-5-2-1-3-6-13/h1-7,10,12H,8-9H2,(H3,22,23,24,25).
What are the key properties of 4-amino-6-[[1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)cyclopropyl]amino]pyrimidine-5-carbonitrile?
4-amino-6-[[1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)cyclopropyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 384.40 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[[1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)cyclopropyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 134150930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).