ethane;2-propan-2-ylcyclopenta-1,3-diene;4-propan-2-ylpyridazine;2-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;2-propan-2-yl-1H-pyrrole;2-propan-2-ylthiophene

C64H116N8S — CID 158584158

IUPACethane;2-propan-2-ylcyclopenta-1,3-diene;4-propan-2-ylpyridazine;2-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;2-propan-2-yl-1H-pyrrole;2-propan-2-ylthiophene
SMILESCC.CC.CC.CC.CC.CC.CC.CC(C)C1=CCC=C1.CC(C)c1ccc[nH]1.CC(C)c1cccs1.CC(C)c1ccnnc1.CC(C)c1cncnc1.CC(C)c1ncccn1.CC(C)n1cccc1
InChIInChI=1S/C8H12.3C7H10N2.2C7H11N.C7H10S.7C2H6/c1-7(2)8-5-3-4-6-8;1-6(2)7-3-8-5-9-4-7;1-6(2)7-3-4-8-9-5-7;1-6(2)7-8-4-3-5-9-7;1-7(2)8-5-3-4-6-8;2*1-6(2)7-4-3-5-8-7;7*1-2/h3,5-7H,4H2,1-2H3;3*3-6H,1-2H3;3-7H,1-2H3;3-6,8H,1-2H3;3-6H,1-2H3;7*1-2H3
InChIKeyHTPQINLRZJDSBV-UHFFFAOYSA-N
MW1029.75 g/mol
LogP21.59
Rot. Bonds7

About ethane;2-propan-2-ylcyclopenta-1,3-diene;4-propan-2-ylpyridazine;2-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;2-propan-2-yl-1H-pyrrole;2-propan-2-ylthiophene

ethane;2-propan-2-ylcyclopenta-1,3-diene;4-propan-2-ylpyridazine;2-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;2-propan-2-yl-1H-pyrrole;2-propan-2-ylthiophene (PubChem CID 158584158) has the molecular formula C64H116N8S and a molecular weight of 1029.75 g/mol. Its IUPAC name is ethane;2-propan-2-ylcyclopenta-1,3-diene;4-propan-2-ylpyridazine;2-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;2-propan-2-yl-1H-pyrrole;2-propan-2-ylthiophene.

Molecular Properties

Compound Nameethane;2-propan-2-ylcyclopenta-1,3-diene;4-propan-2-ylpyridazine;2-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;2-propan-2-yl-1H-pyrrole;2-propan-2-ylthiophene
PubChem CID158584158
Molecular FormulaC64H116N8S
Molecular Weight1029.75 g/mol
Exact Mass1028.90
IUPAC Nameethane;2-propan-2-ylcyclopenta-1,3-diene;4-propan-2-ylpyridazine;2-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;2-propan-2-yl-1H-pyrrole;2-propan-2-ylthiophene
SMILESCC.CC.CC.CC.CC.CC.CC.CC(C)C1=CCC=C1.CC(C)c1ccc[nH]1.CC(C)c1cccs1.CC(C)c1ccnnc1.CC(C)c1cncnc1.CC(C)c1ncccn1.CC(C)n1cccc1
InChIInChI=1S/C8H12.3C7H10N2.2C7H11N.C7H10S.7C2H6/c1-7(2)8-5-3-4-6-8;1-6(2)7-3-8-5-9-4-7;1-6(2)7-3-4-8-9-5-7;1-6(2)7-8-4-3-5-9-7;1-7(2)8-5-3-4-6-8;2*1-6(2)7-4-3-5-8-7;7*1-2/h3,5-7H,4H2,1-2H3;3*3-6H,1-2H3;3-7H,1-2H3;3-6,8H,1-2H3;3-6H,1-2H3;7*1-2H3
InChIKeyHTPQINLRZJDSBV-UHFFFAOYSA-N
XLogP21.59
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001029.75
LogP ≤ 521.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethane;2-propan-2-ylcyclopenta-1,3-diene;4-propan-2-ylpyridazine;2-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;2-propan-2-yl-1H-pyrrole;2-propan-2-ylthiophene with MolForge

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Launch Full Analysis

Related Compounds

3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-3-yl)-6-(thiophen-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 16224366
3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-3-yl)-6-(thiophen-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 16224565
N,N-dimethyl-1-[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine
CID 136214328
N-[[5-[3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine
CID 137055196
5-[3-[4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine
CID 137088569
N,N-dimethyl-5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine
CID 136495719
(2S)-1-N-[7-[1-(2-methylpropyl)pyrazol-4-yl]-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 89596344
7-(1H-pyrazol-5-yl)-2-pyridin-4-yl-N-[(3R)-pyrrolidin-3-yl]thieno[3,2-d]pyrimidin-4-amine
CID 89596356
2-[2-[(6-methylpyridazin-3-yl)amino]-4-pyridinyl]-N-[(3R)-pyrrolidin-3-yl]thieno[3,2-d]pyrimidin-4-amine
CID 89596470
N,N-dimethyl-1-[5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine
CID 136213907
1-cyclopentyl-N-[[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]methanamine
CID 136214330
5-[3-[4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine
CID 137055261

Frequently Asked Questions

What is the IUPAC name of ethane;2-propan-2-ylcyclopenta-1,3-diene;4-propan-2-ylpyridazine;2-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;2-propan-2-yl-1H-pyrrole;2-propan-2-ylthiophene?
The IUPAC name of ethane;2-propan-2-ylcyclopenta-1,3-diene;4-propan-2-ylpyridazine;2-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;2-propan-2-yl-1H-pyrrole;2-propan-2-ylthiophene (CID 158584158) is ethane;2-propan-2-ylcyclopenta-1,3-diene;4-propan-2-ylpyridazine;2-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;2-propan-2-yl-1H-pyrrole;2-propan-2-ylthiophene.
What is the SMILES notation for ethane;2-propan-2-ylcyclopenta-1,3-diene;4-propan-2-ylpyridazine;2-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;2-propan-2-yl-1H-pyrrole;2-propan-2-ylthiophene?
The canonical SMILES for ethane;2-propan-2-ylcyclopenta-1,3-diene;4-propan-2-ylpyridazine;2-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;2-propan-2-yl-1H-pyrrole;2-propan-2-ylthiophene is CC.CC.CC.CC.CC.CC.CC.CC(C)C1=CCC=C1.CC(C)c1ccc[nH]1.CC(C)c1cccs1.CC(C)c1ccnnc1.CC(C)c1cncnc1.CC(C)c1ncccn1.CC(C)n1cccc1.
What is the InChIKey of ethane;2-propan-2-ylcyclopenta-1,3-diene;4-propan-2-ylpyridazine;2-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;2-propan-2-yl-1H-pyrrole;2-propan-2-ylthiophene?
The InChIKey is HTPQINLRZJDSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12.3C7H10N2.2C7H11N.C7H10S.7C2H6/c1-7(2)8-5-3-4-6-8;1-6(2)7-3-8-5-9-4-7;1-6(2)7-3-4-8-9-5-7;1-6(2)7-8-4-3-5-9-7;1-7(2)8-5-3-4-6-8;2*1-6(2)7-4-3-5-8-7;7*1-2/h3,5-7H,4H2,1-2H3;3*3-6H,1-2H3;3-7H,1-2H3;3-6,8H,1-2H3;3-6H,1-2H3;7*1-2H3.
What are the key properties of ethane;2-propan-2-ylcyclopenta-1,3-diene;4-propan-2-ylpyridazine;2-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;2-propan-2-yl-1H-pyrrole;2-propan-2-ylthiophene?
ethane;2-propan-2-ylcyclopenta-1,3-diene;4-propan-2-ylpyridazine;2-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;2-propan-2-yl-1H-pyrrole;2-propan-2-ylthiophene has a molecular weight of 1029.75 g/mol, XLogP of 21.59, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-propan-2-ylcyclopenta-1,3-diene;4-propan-2-ylpyridazine;2-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;2-propan-2-yl-1H-pyrrole;2-propan-2-ylthiophene is sourced from PubChem (CID 158584158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).