2-[[6,7-dichloro-10-(1H-pyrazol-4-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile

C20H15Cl2N7O — CID 170427180

IUPAC2-[[6,7-dichloro-10-(1H-pyrazol-4-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile
SMILESN#CCOc1cc(Cl)c(Cl)c2c1c(-c1cn[nH]c1)c1n2CCN(c2ncccn2)C1
InChIInChI=1S/C20H15Cl2N7O/c21-13-8-15(30-7-2-23)17-16(12-9-26-27-10-12)14-11-28(20-24-3-1-4-25-20)5-6-29(14)19(17)18(13)22/h1,3-4,8-10H,5-7,11H2,(H,26,27)
InChIKeyXBAJKOWXRBQCEU-UHFFFAOYSA-N
MW440.29 g/mol
LogP4.05
Rot. Bonds4

About 2-[[6,7-dichloro-10-(1H-pyrazol-4-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile

2-[[6,7-dichloro-10-(1H-pyrazol-4-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile (PubChem CID 170427180) has the molecular formula C20H15Cl2N7O and a molecular weight of 440.29 g/mol. Its IUPAC name is 2-[[6,7-dichloro-10-(1H-pyrazol-4-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile.

Molecular Properties

Compound Name2-[[6,7-dichloro-10-(1H-pyrazol-4-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile
PubChem CID170427180
Molecular FormulaC20H15Cl2N7O
Molecular Weight440.29 g/mol
Exact Mass439.07
IUPAC Name2-[[6,7-dichloro-10-(1H-pyrazol-4-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile
SMILESN#CCOc1cc(Cl)c(Cl)c2c1c(-c1cn[nH]c1)c1n2CCN(c2ncccn2)C1
InChIInChI=1S/C20H15Cl2N7O/c21-13-8-15(30-7-2-23)17-16(12-9-26-27-10-12)14-11-28(20-24-3-1-4-25-20)5-6-29(14)19(17)18(13)22/h1,3-4,8-10H,5-7,11H2,(H,26,27)
InChIKeyXBAJKOWXRBQCEU-UHFFFAOYSA-N
XLogP4.05
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.29
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[6,7-dichloro-10-(1H-pyrazol-4-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile with MolForge

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Related Compounds

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US20230391786, Example 280
CID 170426871
US20230391786, Example 88
CID 170426894
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CID 170426915
US20230391786, Example 89
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US20230391786, Example 290
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US20230391786, Example 287
CID 170427078
US20230391786, Example 281
CID 170427085

Frequently Asked Questions

What is the IUPAC name of 2-[[6,7-dichloro-10-(1H-pyrazol-4-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile?
The IUPAC name of 2-[[6,7-dichloro-10-(1H-pyrazol-4-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile (CID 170427180) is 2-[[6,7-dichloro-10-(1H-pyrazol-4-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile.
What is the SMILES notation for 2-[[6,7-dichloro-10-(1H-pyrazol-4-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile?
The canonical SMILES for 2-[[6,7-dichloro-10-(1H-pyrazol-4-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile is N#CCOc1cc(Cl)c(Cl)c2c1c(-c1cn[nH]c1)c1n2CCN(c2ncccn2)C1.
What is the InChIKey of 2-[[6,7-dichloro-10-(1H-pyrazol-4-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile?
The InChIKey is XBAJKOWXRBQCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N7O/c21-13-8-15(30-7-2-23)17-16(12-9-26-27-10-12)14-11-28(20-24-3-1-4-25-20)5-6-29(14)19(17)18(13)22/h1,3-4,8-10H,5-7,11H2,(H,26,27).
What are the key properties of 2-[[6,7-dichloro-10-(1H-pyrazol-4-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile?
2-[[6,7-dichloro-10-(1H-pyrazol-4-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile has a molecular weight of 440.29 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6,7-dichloro-10-(1H-pyrazol-4-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile is sourced from PubChem (CID 170427180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).