12-(2-morpholin-4-ylpyrimidin-5-yl)spiro[4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3,1'-cyclohexane]

C22H26N6O2 — CID 122622635

IUPAC12-(2-morpholin-4-ylpyrimidin-5-yl)spiro[4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3,1'-cyclohexane]
SMILESc1nc(N2CCOCC2)ncc1-c1ccc2nc3c(n2n1)C1(CCCCC1)OCC3
InChIInChI=1S/C22H26N6O2/c1-2-7-22(8-3-1)20-18(6-11-30-22)25-19-5-4-17(26-28(19)20)16-14-23-21(24-15-16)27-9-12-29-13-10-27/h4-5,14-15H,1-3,6-13H2
InChIKeyBNZYSHGEOKCXIY-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.76
Rot. Bonds2

About 12-(2-morpholin-4-ylpyrimidin-5-yl)spiro[4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3,1'-cyclohexane]

12-(2-morpholin-4-ylpyrimidin-5-yl)spiro[4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3,1'-cyclohexane] (PubChem CID 122622635) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 12-(2-morpholin-4-ylpyrimidin-5-yl)spiro[4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3,1'-cyclohexane].

Molecular Properties

Compound Name12-(2-morpholin-4-ylpyrimidin-5-yl)spiro[4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3,1'-cyclohexane]
PubChem CID122622635
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name12-(2-morpholin-4-ylpyrimidin-5-yl)spiro[4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3,1'-cyclohexane]
SMILESc1nc(N2CCOCC2)ncc1-c1ccc2nc3c(n2n1)C1(CCCCC1)OCC3
InChIInChI=1S/C22H26N6O2/c1-2-7-22(8-3-1)20-18(6-11-30-22)25-19-5-4-17(26-28(19)20)16-14-23-21(24-15-16)27-9-12-29-13-10-27/h4-5,14-15H,1-3,6-13H2
InChIKeyBNZYSHGEOKCXIY-UHFFFAOYSA-N
XLogP2.76
TPSA77.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 12-(2-morpholin-4-ylpyrimidin-5-yl)spiro[4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3,1'-cyclohexane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(2-morpholin-4-ylpyrimidin-5-yl)spiro[4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3,1'-cyclohexane]?
The IUPAC name of 12-(2-morpholin-4-ylpyrimidin-5-yl)spiro[4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3,1'-cyclohexane] (CID 122622635) is 12-(2-morpholin-4-ylpyrimidin-5-yl)spiro[4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3,1'-cyclohexane].
What is the SMILES notation for 12-(2-morpholin-4-ylpyrimidin-5-yl)spiro[4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3,1'-cyclohexane]?
The canonical SMILES for 12-(2-morpholin-4-ylpyrimidin-5-yl)spiro[4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3,1'-cyclohexane] is c1nc(N2CCOCC2)ncc1-c1ccc2nc3c(n2n1)C1(CCCCC1)OCC3.
What is the InChIKey of 12-(2-morpholin-4-ylpyrimidin-5-yl)spiro[4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3,1'-cyclohexane]?
The InChIKey is BNZYSHGEOKCXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-2-7-22(8-3-1)20-18(6-11-30-22)25-19-5-4-17(26-28(19)20)16-14-23-21(24-15-16)27-9-12-29-13-10-27/h4-5,14-15H,1-3,6-13H2.
What are the key properties of 12-(2-morpholin-4-ylpyrimidin-5-yl)spiro[4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3,1'-cyclohexane]?
12-(2-morpholin-4-ylpyrimidin-5-yl)spiro[4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3,1'-cyclohexane] has a molecular weight of 406.49 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2-morpholin-4-ylpyrimidin-5-yl)spiro[4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3,1'-cyclohexane] is sourced from PubChem (CID 122622635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).