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

C27H41N5O7 — CID 56601660

IUPAC2-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
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](COc1nc(NCC3CCCO3)nc(N[C@H]3C[C@@H]4CC[C@H]3C4)n1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C27H41N5O7/c1-26(2)36-19-18(35-22-21(20(19)37-26)38-27(3,4)39-22)13-34-25-31-23(28-12-16-6-5-9-33-16)30-24(32-25)29-17-11-14-7-8-15(17)10-14/h14-22H,5-13H2,1-4H3,(H2,28,29,30,31,32)/t14-,15+,16?,17+,18-,19+,20+,21-,22-/m1/s1
InChIKeyYKNCOMYLUVAFNT-SZKXVSGSSA-N
MW547.65 g/mol
LogP2.84
Rot. Bonds8

About 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

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 (PubChem CID 56601660) has the molecular formula C27H41N5O7 and a molecular weight of 547.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID56601660
Molecular FormulaC27H41N5O7
Molecular Weight547.65 g/mol
Exact Mass547.30
IUPAC Name2-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
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](COc1nc(NCC3CCCO3)nc(N[C@H]3C[C@@H]4CC[C@H]3C4)n1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C27H41N5O7/c1-26(2)36-19-18(35-22-21(20(19)37-26)38-27(3,4)39-22)13-34-25-31-23(28-12-16-6-5-9-33-16)30-24(32-25)29-17-11-14-7-8-15(17)10-14/h14-22H,5-13H2,1-4H3,(H2,28,29,30,31,32)/t14-,15+,16?,17+,18-,19+,20+,21-,22-/m1/s1
InChIKeyYKNCOMYLUVAFNT-SZKXVSGSSA-N
XLogP2.84
TPSA127.34 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.65
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
6-ethoxy-4-N-methyl-2-N-(oxolan-2-ylmethyl)-1,3,5-triazine-2,4-diamine
CID 80771271
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
1-[4-[[[4-(2-bicyclo[2.2.1]heptanylamino)-6-(cyclohexylmethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]ethanone
CID 161196440
6-ethoxy-4-N-methyl-2-N-[2-(oxolan-2-yl)ethyl]-1,3,5-triazine-2,4-diamine
CID 80812130
4-N-ethyl-2-N,2-N-dimethyl-6-(oxolan-2-ylmethoxy)-1,3,5-triazine-2,4-diamine
CID 80860229
4,6-dichloro-N-[[(2S)-oxolan-2-yl]methyl]pyrimidin-2-amine
CID 124585342
4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(2-bicyclo[2.2.1]heptanyl)-6-N-(3-methylbutyl)-1,3,5-triazine-2,4,6-triamine
CID 23873081
N-(2-bicyclo[2.2.1]heptanyl)-4,6-dimethoxypyrimidin-2-amine
CID 115355152
6-(oxolan-2-ylmethoxy)-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
CID 23009045
5-methyl-N-(oxolan-2-ylmethyl)pyridin-2-amine
CID 43104324
2-N,2-N,4-N-trimethyl-6-(oxolan-2-ylmethoxy)-1,3,5-triazine-2,4-diamine
CID 80860494

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)O[C@H]2[C@@H](O1)[C@@H](COc1nc(NCC3CCCO3)nc(N[C@H]3C[C@@H]4CC[C@H]3C4)n1)O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of 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?
The InChIKey is YKNCOMYLUVAFNT-SZKXVSGSSA-N. The full InChI is InChI=1S/C27H41N5O7/c1-26(2)36-19-18(35-22-21(20(19)37-26)38-27(3,4)39-22)13-34-25-31-23(28-12-16-6-5-9-33-16)30-24(32-25)29-17-11-14-7-8-15(17)10-14/h14-22H,5-13H2,1-4H3,(H2,28,29,30,31,32)/t14-,15+,16?,17+,18-,19+,20+,21-,22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 547.65 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 56601660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).