2-N-cyclohexyl-4-N-(2-pyridin-2-ylethyl)-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-1,3,5-triazine-2,4-diamine

C28H40N6O6 — CID 56599681

IUPAC2-N-cyclohexyl-4-N-(2-pyridin-2-ylethyl)-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-1,3,5-triazine-2,4-diamine
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](COc1nc(NCCc3ccccn3)nc(NC3CCCCC3)n1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C28H40N6O6/c1-27(2)37-20-19(36-23-22(21(20)38-27)39-28(3,4)40-23)16-35-26-33-24(30-15-13-17-10-8-9-14-29-17)32-25(34-26)31-18-11-6-5-7-12-18/h8-10,14,18-23H,5-7,11-13,15-16H2,1-4H3,(H2,30,31,32,33,34)/t19-,20+,21+,22-,23-/m1/s1
InChIKeyYRQCXHDAGAMJBT-BMXMUORJSA-N
MW556.66 g/mol
LogP3.44
Rot. Bonds9

About 2-N-cyclohexyl-4-N-(2-pyridin-2-ylethyl)-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-1,3,5-triazine-2,4-diamine

2-N-cyclohexyl-4-N-(2-pyridin-2-ylethyl)-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-1,3,5-triazine-2,4-diamine (PubChem CID 56599681) has the molecular formula C28H40N6O6 and a molecular weight of 556.66 g/mol. Its IUPAC name is 2-N-cyclohexyl-4-N-(2-pyridin-2-ylethyl)-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-cyclohexyl-4-N-(2-pyridin-2-ylethyl)-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-1,3,5-triazine-2,4-diamine
PubChem CID56599681
Molecular FormulaC28H40N6O6
Molecular Weight556.66 g/mol
Exact Mass556.30
IUPAC Name2-N-cyclohexyl-4-N-(2-pyridin-2-ylethyl)-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-1,3,5-triazine-2,4-diamine
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](COc1nc(NCCc3ccccn3)nc(NC3CCCCC3)n1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C28H40N6O6/c1-27(2)37-20-19(36-23-22(21(20)38-27)39-28(3,4)40-23)16-35-26-33-24(30-15-13-17-10-8-9-14-29-17)32-25(34-26)31-18-11-6-5-7-12-18/h8-10,14,18-23H,5-7,11-13,15-16H2,1-4H3,(H2,30,31,32,33,34)/t19-,20+,21+,22-,23-/m1/s1
InChIKeyYRQCXHDAGAMJBT-BMXMUORJSA-N
XLogP3.44
TPSA131.00 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.66
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-N-cyclohexyl-4-N-(2-pyridin-2-ylethyl)-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-1,3,5-triazine-2,4-diamine with MolForge

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Related Compounds

4-[[4-[(3-fluorophenyl)methylamino]-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-1,3,5-triazin-2-yl]amino]cyclohexan-1-ol
CID 56599885
4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-cyclopentyl-6-N-(2-pyridin-2-ylethyl)-1,3,5-triazine-2,4,6-triamine
CID 23845134
2-N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-N-(oxolan-2-ylmethyl)-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-1,3,5-triazine-2,4-diamine
CID 56601660
2-N-(1,3-benzodioxol-4-ylmethyl)-4-N-[(4-methoxyphenyl)methyl]-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-1,3,5-triazine-2,4-diamine
CID 56601472
4-morpholin-4-yl-N-(oxolan-2-ylmethyl)-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-1,3,5-triazin-2-amine
CID 56600284
2-N-cyclohexyl-6-ethoxy-4-N-propyl-1,3,5-triazine-2,4-diamine
CID 80766247
4-chloro-6-methoxy-N-(2-pyridin-2-ylethyl)-1,3,5-triazin-2-amine
CID 62858127
(1R,2R,6R,8R,9R)-8-(benzhydryloxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 101089350
N,N,N'-tris(pyridin-2-ylmethyl)-N'-[[1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]ethane-1,2-diamine
CID 134275016
(1R)-1-cyclohexyl-N-(2-pyridin-2-ylethyl)ethanamine
CID 15206944
1-cyclohexyl-N-(2-pyridin-2-ylethyl)ethanamine
CID 15206943
4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(oxolan-2-ylmethyl)-6-N-(2-pyridin-2-ylethyl)-1,3,5-triazine-2,4,6-triamine
CID 23984709

Frequently Asked Questions

What is the IUPAC name of 2-N-cyclohexyl-4-N-(2-pyridin-2-ylethyl)-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-cyclohexyl-4-N-(2-pyridin-2-ylethyl)-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-1,3,5-triazine-2,4-diamine (CID 56599681) is 2-N-cyclohexyl-4-N-(2-pyridin-2-ylethyl)-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-cyclohexyl-4-N-(2-pyridin-2-ylethyl)-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-cyclohexyl-4-N-(2-pyridin-2-ylethyl)-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-1,3,5-triazine-2,4-diamine is CC1(C)O[C@H]2[C@@H](O1)[C@@H](COc1nc(NCCc3ccccn3)nc(NC3CCCCC3)n1)O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of 2-N-cyclohexyl-4-N-(2-pyridin-2-ylethyl)-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-1,3,5-triazine-2,4-diamine?
The InChIKey is YRQCXHDAGAMJBT-BMXMUORJSA-N. The full InChI is InChI=1S/C28H40N6O6/c1-27(2)37-20-19(36-23-22(21(20)38-27)39-28(3,4)40-23)16-35-26-33-24(30-15-13-17-10-8-9-14-29-17)32-25(34-26)31-18-11-6-5-7-12-18/h8-10,14,18-23H,5-7,11-13,15-16H2,1-4H3,(H2,30,31,32,33,34)/t19-,20+,21+,22-,23-/m1/s1.
What are the key properties of 2-N-cyclohexyl-4-N-(2-pyridin-2-ylethyl)-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-1,3,5-triazine-2,4-diamine?
2-N-cyclohexyl-4-N-(2-pyridin-2-ylethyl)-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-1,3,5-triazine-2,4-diamine has a molecular weight of 556.66 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-cyclohexyl-4-N-(2-pyridin-2-ylethyl)-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 56599681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).