ethane;methylcyclohexane;4-methylmorpholine;4-methylpiperidine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methyl-1H-pyrrole;2-methylthiophene;3-methylthiophene;toluene

C77H145N7OS2 — CID 157390530

IUPACethane;methylcyclohexane;4-methylmorpholine;4-methylpiperidine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methyl-1H-pyrrole;2-methylthiophene;3-methylthiophene;toluene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1CCCCC1.CC1CCNCC1.CN1CCOCC1.Cc1ccc[nH]1.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1cccs1.Cc1ccsc1.Cc1ncccn1
InChIInChI=1S/C7H14.C7H8.C6H13N.2C6H7N.C5H6N2.C5H11NO.C5H7N.2C5H6S.10C2H6/c2*1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-6-3-2-4-7-5;1-6-2-4-7-5-3-6;1-5-3-2-4-6-5;1-5-2-3-6-4-5;1-5-3-2-4-6-5;10*1-2/h7H,2-6H2,1H3;2-6H,1H3;6-7H,2-5H2,1H3;2*2-5H,1H3;2-4H,1H3;2-5H2,1H3;2-4,6H,1H3;2*2-4H,1H3;10*1-2H3
InChIKeyBLYJTZIUBKBSJS-UHFFFAOYSA-N
MW1249.19 g/mol
LogP24.80
Rot. Bonds

About ethane;methylcyclohexane;4-methylmorpholine;4-methylpiperidine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methyl-1H-pyrrole;2-methylthiophene;3-methylthiophene;toluene

ethane;methylcyclohexane;4-methylmorpholine;4-methylpiperidine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methyl-1H-pyrrole;2-methylthiophene;3-methylthiophene;toluene (PubChem CID 157390530) has the molecular formula C77H145N7OS2 and a molecular weight of 1249.19 g/mol. Its IUPAC name is ethane;methylcyclohexane;4-methylmorpholine;4-methylpiperidine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methyl-1H-pyrrole;2-methylthiophene;3-methylthiophene;toluene.

Molecular Properties

Compound Nameethane;methylcyclohexane;4-methylmorpholine;4-methylpiperidine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methyl-1H-pyrrole;2-methylthiophene;3-methylthiophene;toluene
PubChem CID157390530
Molecular FormulaC77H145N7OS2
Molecular Weight1249.19 g/mol
Exact Mass1248.10
IUPAC Nameethane;methylcyclohexane;4-methylmorpholine;4-methylpiperidine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methyl-1H-pyrrole;2-methylthiophene;3-methylthiophene;toluene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1CCCCC1.CC1CCNCC1.CN1CCOCC1.Cc1ccc[nH]1.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1cccs1.Cc1ccsc1.Cc1ncccn1
InChIInChI=1S/C7H14.C7H8.C6H13N.2C6H7N.C5H6N2.C5H11NO.C5H7N.2C5H6S.10C2H6/c2*1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-6-3-2-4-7-5;1-6-2-4-7-5-3-6;1-5-3-2-4-6-5;1-5-2-3-6-4-5;1-5-3-2-4-6-5;10*1-2/h7H,2-6H2,1H3;2-6H,1H3;6-7H,2-5H2,1H3;2*2-5H,1H3;2-4H,1H3;2-5H2,1H3;2-4,6H,1H3;2*2-4H,1H3;10*1-2H3
InChIKeyBLYJTZIUBKBSJS-UHFFFAOYSA-N
XLogP24.80
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001249.19
LogP ≤ 524.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethane;methylcyclohexane;4-methylmorpholine;4-methylpiperidine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methyl-1H-pyrrole;2-methylthiophene;3-methylthiophene;toluene 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-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N,N-dimethylpiperidin-4-amine
CID 11677284
1-((2-(1H-indol-3-yl)-4-morpholinothieno[3,2-d]pyrimidin-6-yl)methyl)-N,N-dimethylpiperidin-4-amine
CID 49820826
7-(6-Morpholin-4-yl-pyridin-3-yl)-5-thiophen-3-yl-pyrido[2,3-d]pyrimidin-4-ylamine
CID 44381653
(3R)-3-methyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 172460800
(3R)-3-methyl-4-[7-prop-1-en-2-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 172468765
4-[2-(5-fluoro-1H-indol-4-yl)-6-[(4-propylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 70957251
N-[1-[[2-(7-fluoro-1H-indol-3-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N'-[1-[[2-(5-fluoro-2-methylindol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N,N'-dimethylethane-1,2-diamine
CID 91298900
4-[2-(6-fluoro-6,7-dihydro-1H-indol-4-yl)-6-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholin-4-ium
CID 143565882
(3R)-4-[7-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]-3-methylmorpholine
CID 164581600
4-N-[1-[4-(difluoromethyl)-3-fluorothiophen-2-yl]ethyl]-2-N-methyl-6-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,4-diamine;2-N-methyl-6-morpholin-4-yl-4-N-[1-[4-(trifluoromethyl)thiophen-2-yl]ethyl]pyrido[3,4-d]pyrimidine-2,4-diamine
CID 170171347
4-N-[(1R)-1-[4-(difluoromethyl)-3-fluorothiophen-2-yl]ethyl]-2-N-methyl-6-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,4-diamine;2-N-methyl-6-morpholin-4-yl-4-N-[(1R)-1-[4-(trifluoromethyl)thiophen-2-yl]ethyl]pyrido[3,4-d]pyrimidine-2,4-diamine
CID 170171352
(3R)-4-[7-(6-fluoro-2-methyl-3-pyridinyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]-3-methylmorpholine
CID 175865201

Frequently Asked Questions

What is the IUPAC name of ethane;methylcyclohexane;4-methylmorpholine;4-methylpiperidine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methyl-1H-pyrrole;2-methylthiophene;3-methylthiophene;toluene?
The IUPAC name of ethane;methylcyclohexane;4-methylmorpholine;4-methylpiperidine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methyl-1H-pyrrole;2-methylthiophene;3-methylthiophene;toluene (CID 157390530) is ethane;methylcyclohexane;4-methylmorpholine;4-methylpiperidine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methyl-1H-pyrrole;2-methylthiophene;3-methylthiophene;toluene.
What is the SMILES notation for ethane;methylcyclohexane;4-methylmorpholine;4-methylpiperidine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methyl-1H-pyrrole;2-methylthiophene;3-methylthiophene;toluene?
The canonical SMILES for ethane;methylcyclohexane;4-methylmorpholine;4-methylpiperidine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methyl-1H-pyrrole;2-methylthiophene;3-methylthiophene;toluene is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1CCCCC1.CC1CCNCC1.CN1CCOCC1.Cc1ccc[nH]1.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1cccs1.Cc1ccsc1.Cc1ncccn1.
What is the InChIKey of ethane;methylcyclohexane;4-methylmorpholine;4-methylpiperidine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methyl-1H-pyrrole;2-methylthiophene;3-methylthiophene;toluene?
The InChIKey is BLYJTZIUBKBSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14.C7H8.C6H13N.2C6H7N.C5H6N2.C5H11NO.C5H7N.2C5H6S.10C2H6/c2*1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-6-3-2-4-7-5;1-6-2-4-7-5-3-6;1-5-3-2-4-6-5;1-5-2-3-6-4-5;1-5-3-2-4-6-5;10*1-2/h7H,2-6H2,1H3;2-6H,1H3;6-7H,2-5H2,1H3;2*2-5H,1H3;2-4H,1H3;2-5H2,1H3;2-4,6H,1H3;2*2-4H,1H3;10*1-2H3.
What are the key properties of ethane;methylcyclohexane;4-methylmorpholine;4-methylpiperidine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methyl-1H-pyrrole;2-methylthiophene;3-methylthiophene;toluene?
ethane;methylcyclohexane;4-methylmorpholine;4-methylpiperidine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methyl-1H-pyrrole;2-methylthiophene;3-methylthiophene;toluene has a molecular weight of 1249.19 g/mol, XLogP of 24.80, 0 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methylcyclohexane;4-methylmorpholine;4-methylpiperidine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methyl-1H-pyrrole;2-methylthiophene;3-methylthiophene;toluene is sourced from PubChem (CID 157390530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).