[(1R,5R,6R)-8-[4-morpholin-4-yl-6-[4-(pyridin-4-ylcarbamoylamino)phenyl]-1,3,5-triazin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octan-6-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C35H35F3N8O6 — CID 45139479

IUPAC[(1R,5R,6R)-8-[4-morpholin-4-yl-6-[4-(pyridin-4-ylcarbamoylamino)phenyl]-1,3,5-triazin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octan-6-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@](C(=O)O[C@@H]1C[C@@H]2COC[C@H]1N2c1nc(-c2ccc(NC(=O)Nc3ccncc3)cc2)nc(N2CCOCC2)n1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C35H35F3N8O6/c1-49-34(35(36,37)38,23-5-3-2-4-6-23)30(47)52-28-19-26-20-51-21-27(28)46(26)32-43-29(42-31(44-32)45-15-17-50-18-16-45)22-7-9-24(10-8-22)40-33(48)41-25-11-13-39-14-12-25/h2-14,26-28H,15-21H2,1H3,(H2,39,40,41,48)/t26-,27-,28-,34+/m1/s1
InChIKeyDGUATJCGBSBJFK-XTBAQLHPSA-N
MW720.71 g/mol
LogP4.41
Rot. Bonds9

About [(1R,5R,6R)-8-[4-morpholin-4-yl-6-[4-(pyridin-4-ylcarbamoylamino)phenyl]-1,3,5-triazin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octan-6-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(1R,5R,6R)-8-[4-morpholin-4-yl-6-[4-(pyridin-4-ylcarbamoylamino)phenyl]-1,3,5-triazin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octan-6-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 45139479) has the molecular formula C35H35F3N8O6 and a molecular weight of 720.71 g/mol. Its IUPAC name is [(1R,5R,6R)-8-[4-morpholin-4-yl-6-[4-(pyridin-4-ylcarbamoylamino)phenyl]-1,3,5-triazin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octan-6-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(1R,5R,6R)-8-[4-morpholin-4-yl-6-[4-(pyridin-4-ylcarbamoylamino)phenyl]-1,3,5-triazin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octan-6-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID45139479
Molecular FormulaC35H35F3N8O6
Molecular Weight720.71 g/mol
Exact Mass720.26
IUPAC Name[(1R,5R,6R)-8-[4-morpholin-4-yl-6-[4-(pyridin-4-ylcarbamoylamino)phenyl]-1,3,5-triazin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octan-6-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@](C(=O)O[C@@H]1C[C@@H]2COC[C@H]1N2c1nc(-c2ccc(NC(=O)Nc3ccncc3)cc2)nc(N2CCOCC2)n1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C35H35F3N8O6/c1-49-34(35(36,37)38,23-5-3-2-4-6-23)30(47)52-28-19-26-20-51-21-27(28)46(26)32-43-29(42-31(44-32)45-15-17-50-18-16-45)22-7-9-24(10-8-22)40-33(48)41-25-11-13-39-14-12-25/h2-14,26-28H,15-21H2,1H3,(H2,39,40,41,48)/t26-,27-,28-,34+/m1/s1
InChIKeyDGUATJCGBSBJFK-XTBAQLHPSA-N
XLogP4.41
TPSA153.16 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.71
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [(1R,5R,6R)-8-[4-morpholin-4-yl-6-[4-(pyridin-4-ylcarbamoylamino)phenyl]-1,3,5-triazin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octan-6-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate 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

1-[4-[4-(6-hydroxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea
CID 67021717
1-[4-[4,6-bis(6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea
CID 77248588
1-[4-[6-[(1S,5S,6R)-6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-4-[(1S,5S,6S)-6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 69053049
1-[4-(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-pyridin-4-ylurea
CID 141367192
1-[4-[4-morpholin-4-yl-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea
CID 66585783
N-(2-methoxyethyl)-4-[[4-[4-morpholin-4-yl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide
CID 67028946
1-[4-(4-morpholin-4-yl-6-pyrazol-1-yl-1,3,5-triazin-2-yl)phenyl]-3-phenylurea
CID 66585720
1-[4-[4-morpholin-4-yl-6-(3-oxopropyl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea
CID 87059834
1-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea
CID 69051616
2-(diethylamino)ethyl 4-[[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzoate
CID 67029326
3-[4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]phenyl]-1,1-dimethylurea
CID 66586009
1-[4-[4,6-bis[(1S,5S,6R)-6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-cyclopropylpiperazine-1-carbonyl)phenyl]urea
CID 67029167

Frequently Asked Questions

What is the IUPAC name of [(1R,5R,6R)-8-[4-morpholin-4-yl-6-[4-(pyridin-4-ylcarbamoylamino)phenyl]-1,3,5-triazin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octan-6-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(1R,5R,6R)-8-[4-morpholin-4-yl-6-[4-(pyridin-4-ylcarbamoylamino)phenyl]-1,3,5-triazin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octan-6-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 45139479) is [(1R,5R,6R)-8-[4-morpholin-4-yl-6-[4-(pyridin-4-ylcarbamoylamino)phenyl]-1,3,5-triazin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octan-6-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(1R,5R,6R)-8-[4-morpholin-4-yl-6-[4-(pyridin-4-ylcarbamoylamino)phenyl]-1,3,5-triazin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octan-6-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(1R,5R,6R)-8-[4-morpholin-4-yl-6-[4-(pyridin-4-ylcarbamoylamino)phenyl]-1,3,5-triazin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octan-6-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@](C(=O)O[C@@H]1C[C@@H]2COC[C@H]1N2c1nc(-c2ccc(NC(=O)Nc3ccncc3)cc2)nc(N2CCOCC2)n1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(1R,5R,6R)-8-[4-morpholin-4-yl-6-[4-(pyridin-4-ylcarbamoylamino)phenyl]-1,3,5-triazin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octan-6-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is DGUATJCGBSBJFK-XTBAQLHPSA-N. The full InChI is InChI=1S/C35H35F3N8O6/c1-49-34(35(36,37)38,23-5-3-2-4-6-23)30(47)52-28-19-26-20-51-21-27(28)46(26)32-43-29(42-31(44-32)45-15-17-50-18-16-45)22-7-9-24(10-8-22)40-33(48)41-25-11-13-39-14-12-25/h2-14,26-28H,15-21H2,1H3,(H2,39,40,41,48)/t26-,27-,28-,34+/m1/s1.
What are the key properties of [(1R,5R,6R)-8-[4-morpholin-4-yl-6-[4-(pyridin-4-ylcarbamoylamino)phenyl]-1,3,5-triazin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octan-6-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(1R,5R,6R)-8-[4-morpholin-4-yl-6-[4-(pyridin-4-ylcarbamoylamino)phenyl]-1,3,5-triazin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octan-6-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 720.71 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R,6R)-8-[4-morpholin-4-yl-6-[4-(pyridin-4-ylcarbamoylamino)phenyl]-1,3,5-triazin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octan-6-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 45139479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).