2-amino-5-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-10,10-dimethyl-11-oxa-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-4-yl]pyridine-3-carbonitrile

C22H23N7O — CID 122536017

IUPAC2-amino-5-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-10,10-dimethyl-11-oxa-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-4-yl]pyridine-3-carbonitrile
SMILESCC1(C)OCCn2c1nc1c(N3CC4CC3C4)nc(-c3cnc(N)c(C#N)c3)cc12
InChIInChI=1S/C22H23N7O/c1-22(2)21-27-18-17(28(21)3-4-30-22)8-16(14-7-13(9-23)19(24)25-10-14)26-20(18)29-11-12-5-15(29)6-12/h7-8,10,12,15H,3-6,11H2,1-2H3,(H2,24,25)
InChIKeyYKMHYBIGLGGDII-UHFFFAOYSA-N
MW401.47 g/mol
LogP2.81
Rot. Bonds2

About 2-amino-5-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-10,10-dimethyl-11-oxa-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-4-yl]pyridine-3-carbonitrile

2-amino-5-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-10,10-dimethyl-11-oxa-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-4-yl]pyridine-3-carbonitrile (PubChem CID 122536017) has the molecular formula C22H23N7O and a molecular weight of 401.47 g/mol. Its IUPAC name is 2-amino-5-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-10,10-dimethyl-11-oxa-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-4-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-5-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-10,10-dimethyl-11-oxa-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-4-yl]pyridine-3-carbonitrile
PubChem CID122536017
Molecular FormulaC22H23N7O
Molecular Weight401.47 g/mol
Exact Mass401.20
IUPAC Name2-amino-5-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-10,10-dimethyl-11-oxa-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-4-yl]pyridine-3-carbonitrile
SMILESCC1(C)OCCn2c1nc1c(N3CC4CC3C4)nc(-c3cnc(N)c(C#N)c3)cc12
InChIInChI=1S/C22H23N7O/c1-22(2)21-27-18-17(28(21)3-4-30-22)8-16(14-7-13(9-23)19(24)25-10-14)26-20(18)29-11-12-5-15(29)6-12/h7-8,10,12,15H,3-6,11H2,1-2H3,(H2,24,25)
InChIKeyYKMHYBIGLGGDII-UHFFFAOYSA-N
XLogP2.81
TPSA105.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-amino-5-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-10,10-dimethyl-11-oxa-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-4-yl]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-10,10-dimethyl-11-oxa-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-4-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-amino-5-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-10,10-dimethyl-11-oxa-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-4-yl]pyridine-3-carbonitrile (CID 122536017) is 2-amino-5-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-10,10-dimethyl-11-oxa-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-4-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-5-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-10,10-dimethyl-11-oxa-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-4-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-5-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-10,10-dimethyl-11-oxa-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-4-yl]pyridine-3-carbonitrile is CC1(C)OCCn2c1nc1c(N3CC4CC3C4)nc(-c3cnc(N)c(C#N)c3)cc12.
What is the InChIKey of 2-amino-5-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-10,10-dimethyl-11-oxa-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-4-yl]pyridine-3-carbonitrile?
The InChIKey is YKMHYBIGLGGDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O/c1-22(2)21-27-18-17(28(21)3-4-30-22)8-16(14-7-13(9-23)19(24)25-10-14)26-20(18)29-11-12-5-15(29)6-12/h7-8,10,12,15H,3-6,11H2,1-2H3,(H2,24,25).
What are the key properties of 2-amino-5-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-10,10-dimethyl-11-oxa-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-4-yl]pyridine-3-carbonitrile?
2-amino-5-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-10,10-dimethyl-11-oxa-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-4-yl]pyridine-3-carbonitrile has a molecular weight of 401.47 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-10,10-dimethyl-11-oxa-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-4-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 122536017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).