2-[6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-12-yl]butanenitrile

C21H21N9O — CID 118146452

IUPAC2-[6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-12-yl]butanenitrile
SMILESCCC(C#N)C1CCOc2cc(-c3ccnc(Nc4ccnn4C)n3)cc3nnc1n23
InChIInChI=1S/C21H21N9O/c1-3-13(12-22)15-6-9-31-19-11-14(10-18-27-28-20(15)30(18)19)16-4-7-23-21(25-16)26-17-5-8-24-29(17)2/h4-5,7-8,10-11,13,15H,3,6,9H2,1-2H3,(H,23,25,26)
InChIKeyCYZNMCWEXWUOBS-UHFFFAOYSA-N
MW415.46 g/mol
LogP3.08
Rot. Bonds5

About 2-[6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-12-yl]butanenitrile

2-[6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-12-yl]butanenitrile (PubChem CID 118146452) has the molecular formula C21H21N9O and a molecular weight of 415.46 g/mol. Its IUPAC name is 2-[6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-12-yl]butanenitrile.

Molecular Properties

Compound Name2-[6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-12-yl]butanenitrile
PubChem CID118146452
Molecular FormulaC21H21N9O
Molecular Weight415.46 g/mol
Exact Mass415.19
IUPAC Name2-[6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-12-yl]butanenitrile
SMILESCCC(C#N)C1CCOc2cc(-c3ccnc(Nc4ccnn4C)n3)cc3nnc1n23
InChIInChI=1S/C21H21N9O/c1-3-13(12-22)15-6-9-31-19-11-14(10-18-27-28-20(15)30(18)19)16-4-7-23-21(25-16)26-17-5-8-24-29(17)2/h4-5,7-8,10-11,13,15H,3,6,9H2,1-2H3,(H,23,25,26)
InChIKeyCYZNMCWEXWUOBS-UHFFFAOYSA-N
XLogP3.08
TPSA118.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-12-yl]butanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-12-yl]butanenitrile?
The IUPAC name of 2-[6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-12-yl]butanenitrile (CID 118146452) is 2-[6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-12-yl]butanenitrile.
What is the SMILES notation for 2-[6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-12-yl]butanenitrile?
The canonical SMILES for 2-[6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-12-yl]butanenitrile is CCC(C#N)C1CCOc2cc(-c3ccnc(Nc4ccnn4C)n3)cc3nnc1n23.
What is the InChIKey of 2-[6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-12-yl]butanenitrile?
The InChIKey is CYZNMCWEXWUOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N9O/c1-3-13(12-22)15-6-9-31-19-11-14(10-18-27-28-20(15)30(18)19)16-4-7-23-21(25-16)26-17-5-8-24-29(17)2/h4-5,7-8,10-11,13,15H,3,6,9H2,1-2H3,(H,23,25,26).
What are the key properties of 2-[6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-12-yl]butanenitrile?
2-[6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-12-yl]butanenitrile has a molecular weight of 415.46 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-12-yl]butanenitrile is sourced from PubChem (CID 118146452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).