2-amino-4-[(8-chloro-1-oxo-2-phenylpyrrolo[1,2-a]pyrazin-3-yl)methyl-ethylamino]pyrimidine-5-carbonitrile

C21H18ClN7O — CID 90064224

IUPAC2-amino-4-[(8-chloro-1-oxo-2-phenylpyrrolo[1,2-a]pyrazin-3-yl)methyl-ethylamino]pyrimidine-5-carbonitrile
SMILESCCN(Cc1cn2ccc(Cl)c2c(=O)n1-c1ccccc1)c1nc(N)ncc1C#N
InChIInChI=1S/C21H18ClN7O/c1-2-27(19-14(10-23)11-25-21(24)26-19)12-16-13-28-9-8-17(22)18(28)20(30)29(16)15-6-4-3-5-7-15/h3-9,11,13H,2,12H2,1H3,(H2,24,25,26)
InChIKeyJOAKPMDCWIVUAC-UHFFFAOYSA-N
MW419.88 g/mol
LogP3.01
Rot. Bonds5

About 2-amino-4-[(8-chloro-1-oxo-2-phenylpyrrolo[1,2-a]pyrazin-3-yl)methyl-ethylamino]pyrimidine-5-carbonitrile

2-amino-4-[(8-chloro-1-oxo-2-phenylpyrrolo[1,2-a]pyrazin-3-yl)methyl-ethylamino]pyrimidine-5-carbonitrile (PubChem CID 90064224) has the molecular formula C21H18ClN7O and a molecular weight of 419.88 g/mol. Its IUPAC name is 2-amino-4-[(8-chloro-1-oxo-2-phenylpyrrolo[1,2-a]pyrazin-3-yl)methyl-ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[(8-chloro-1-oxo-2-phenylpyrrolo[1,2-a]pyrazin-3-yl)methyl-ethylamino]pyrimidine-5-carbonitrile
PubChem CID90064224
Molecular FormulaC21H18ClN7O
Molecular Weight419.88 g/mol
Exact Mass419.13
IUPAC Name2-amino-4-[(8-chloro-1-oxo-2-phenylpyrrolo[1,2-a]pyrazin-3-yl)methyl-ethylamino]pyrimidine-5-carbonitrile
SMILESCCN(Cc1cn2ccc(Cl)c2c(=O)n1-c1ccccc1)c1nc(N)ncc1C#N
InChIInChI=1S/C21H18ClN7O/c1-2-27(19-14(10-23)11-25-21(24)26-19)12-16-13-28-9-8-17(22)18(28)20(30)29(16)15-6-4-3-5-7-15/h3-9,11,13H,2,12H2,1H3,(H2,24,25,26)
InChIKeyJOAKPMDCWIVUAC-UHFFFAOYSA-N
XLogP3.01
TPSA105.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.88
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(8-chloro-1-oxo-2-phenylpyrrolo[1,2-a]pyrazin-3-yl)methyl-ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-[(8-chloro-1-oxo-2-phenylpyrrolo[1,2-a]pyrazin-3-yl)methyl-ethylamino]pyrimidine-5-carbonitrile (CID 90064224) is 2-amino-4-[(8-chloro-1-oxo-2-phenylpyrrolo[1,2-a]pyrazin-3-yl)methyl-ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-[(8-chloro-1-oxo-2-phenylpyrrolo[1,2-a]pyrazin-3-yl)methyl-ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[(8-chloro-1-oxo-2-phenylpyrrolo[1,2-a]pyrazin-3-yl)methyl-ethylamino]pyrimidine-5-carbonitrile is CCN(Cc1cn2ccc(Cl)c2c(=O)n1-c1ccccc1)c1nc(N)ncc1C#N.
What is the InChIKey of 2-amino-4-[(8-chloro-1-oxo-2-phenylpyrrolo[1,2-a]pyrazin-3-yl)methyl-ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is JOAKPMDCWIVUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN7O/c1-2-27(19-14(10-23)11-25-21(24)26-19)12-16-13-28-9-8-17(22)18(28)20(30)29(16)15-6-4-3-5-7-15/h3-9,11,13H,2,12H2,1H3,(H2,24,25,26).
What are the key properties of 2-amino-4-[(8-chloro-1-oxo-2-phenylpyrrolo[1,2-a]pyrazin-3-yl)methyl-ethylamino]pyrimidine-5-carbonitrile?
2-amino-4-[(8-chloro-1-oxo-2-phenylpyrrolo[1,2-a]pyrazin-3-yl)methyl-ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 419.88 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(8-chloro-1-oxo-2-phenylpyrrolo[1,2-a]pyrazin-3-yl)methyl-ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 90064224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).