ethane;N-[3-[1-[2-[[3-[(3Z)-3-(methylhydrazinylidene)prop-1-en-2-yl]-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-1-benzothiophen-7-yl]pyrazol-4-yl]-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]quinolin-6-amine

C48H47N15S — CID 143465078

IUPACethane;N-[3-[1-[2-[[3-[(3Z)-3-(methylhydrazinylidene)prop-1-en-2-yl]-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-1-benzothiophen-7-yl]pyrazol-4-yl]-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]quinolin-6-amine
SMILESC=C(/C=N\NC)c1cnc2c(Nc3cc4cccc(-n5cc(-c6cnc7c(Nc8ccc9ncccc9c8)nc(C8=CCCNC8)cn67)cn5)c4s3)nc(C3=CCCNC3)cn12.CC
InChIInChI=1S/C46H41N15S.C2H6/c1-28(19-53-47-2)39-23-51-46-44(57-36(26-59(39)46)31-9-4-14-48-20-31)58-41-18-30-7-3-11-38(42(30)62-41)61-25-33(22-54-61)40-24-52-45-43(55-34-12-13-35-29(17-34)8-6-16-50-35)56-37(27-60(40)45)32-10-5-15-49-21-32;1-2/h3,6-13,16-19,22-27,47-49H,1,4-5,14-15,20-21H2,2H3,(H,55,56)(H,57,58);1-2H3/b53-19-;
InChIKeyRISDIXOXTOFOHL-QUVSXHIJSA-N
MW866.08 g/mol
LogP8.87
Rot. Bonds11

About ethane;N-[3-[1-[2-[[3-[(3Z)-3-(methylhydrazinylidene)prop-1-en-2-yl]-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-1-benzothiophen-7-yl]pyrazol-4-yl]-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]quinolin-6-amine

ethane;N-[3-[1-[2-[[3-[(3Z)-3-(methylhydrazinylidene)prop-1-en-2-yl]-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-1-benzothiophen-7-yl]pyrazol-4-yl]-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]quinolin-6-amine (PubChem CID 143465078) has the molecular formula C48H47N15S and a molecular weight of 866.08 g/mol. Its IUPAC name is ethane;N-[3-[1-[2-[[3-[(3Z)-3-(methylhydrazinylidene)prop-1-en-2-yl]-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-1-benzothiophen-7-yl]pyrazol-4-yl]-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]quinolin-6-amine.

Molecular Properties

Compound Nameethane;N-[3-[1-[2-[[3-[(3Z)-3-(methylhydrazinylidene)prop-1-en-2-yl]-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-1-benzothiophen-7-yl]pyrazol-4-yl]-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]quinolin-6-amine
PubChem CID143465078
Molecular FormulaC48H47N15S
Molecular Weight866.08 g/mol
Exact Mass865.39
IUPAC Nameethane;N-[3-[1-[2-[[3-[(3Z)-3-(methylhydrazinylidene)prop-1-en-2-yl]-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-1-benzothiophen-7-yl]pyrazol-4-yl]-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]quinolin-6-amine
SMILESC=C(/C=N\NC)c1cnc2c(Nc3cc4cccc(-n5cc(-c6cnc7c(Nc8ccc9ncccc9c8)nc(C8=CCCNC8)cn67)cn5)c4s3)nc(C3=CCCNC3)cn12.CC
InChIInChI=1S/C46H41N15S.C2H6/c1-28(19-53-47-2)39-23-51-46-44(57-36(26-59(39)46)31-9-4-14-48-20-31)58-41-18-30-7-3-11-38(42(30)62-41)61-25-33(22-54-61)40-24-52-45-43(55-34-12-13-35-29(17-34)8-6-16-50-35)56-37(27-60(40)45)32-10-5-15-49-21-32;1-2/h3,6-13,16-19,22-27,47-49H,1,4-5,14-15,20-21H2,2H3,(H,55,56)(H,57,58);1-2H3/b53-19-;
InChIKeyRISDIXOXTOFOHL-QUVSXHIJSA-N
XLogP8.87
TPSA163.60 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500866.08
LogP ≤ 58.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethane;N-[3-[1-[2-[[3-[(3Z)-3-(methylhydrazinylidene)prop-1-en-2-yl]-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-1-benzothiophen-7-yl]pyrazol-4-yl]-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]quinolin-6-amine with MolForge

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Related Compounds

6-[4-Amino-1-[[2-(4-methylpiperazin-4-ium-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine
CID 72199472
N-[6-[4-amino-1-[[2-(4-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide
CID 58515011
6-[4-Amino-1-[[2-(4-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine
CID 58515028
N-[6-[4-amino-1-[[2-(2-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide
CID 58515137
4-[6-[5-(1-Piperazinyl)-2-thiazolyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 86275248
3-(2-Amino-1-benzothiophen-6-yl)-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-b]pyridin-4-amine
CID 121403202
N-[1-[(5-fluorocyclohexa-1,5-dien-3-yn-1-yl)methyl]indazol-5-yl]-4-(2-imidazol-1-ylethyl)-13-methyl-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10(15)-tetraen-11-amine
CID 143192580
5-[4-Amino-7-[1-[6-fluoro-1-(1-methylpyrazol-4-yl)indazol-3-yl]ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzothiazol-2-amine
CID 177932283
6-N-(1-benzylpiperidin-4-yl)-2-N-quinolin-6-yl-9-thiophen-3-ylpurine-2,6-diamine
CID 117082257
6-N-(pyridin-3-ylmethyl)-2-N-quinolin-6-yl-9-thiophen-3-ylpurine-2,6-diamine
CID 117089244
6-N-benzyl-2-N-quinolin-6-yl-9-thiophen-3-ylpurine-2,6-diamine
CID 117082502
N-[2-(1-benzothien-2-yl)pyrido[2,3-d]pyrimidin-4-yl]-N-(1H-indazol-5-yl)amine
CID 10309599

Frequently Asked Questions

What is the IUPAC name of ethane;N-[3-[1-[2-[[3-[(3Z)-3-(methylhydrazinylidene)prop-1-en-2-yl]-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-1-benzothiophen-7-yl]pyrazol-4-yl]-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]quinolin-6-amine?
The IUPAC name of ethane;N-[3-[1-[2-[[3-[(3Z)-3-(methylhydrazinylidene)prop-1-en-2-yl]-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-1-benzothiophen-7-yl]pyrazol-4-yl]-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]quinolin-6-amine (CID 143465078) is ethane;N-[3-[1-[2-[[3-[(3Z)-3-(methylhydrazinylidene)prop-1-en-2-yl]-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-1-benzothiophen-7-yl]pyrazol-4-yl]-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]quinolin-6-amine.
What is the SMILES notation for ethane;N-[3-[1-[2-[[3-[(3Z)-3-(methylhydrazinylidene)prop-1-en-2-yl]-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-1-benzothiophen-7-yl]pyrazol-4-yl]-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]quinolin-6-amine?
The canonical SMILES for ethane;N-[3-[1-[2-[[3-[(3Z)-3-(methylhydrazinylidene)prop-1-en-2-yl]-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-1-benzothiophen-7-yl]pyrazol-4-yl]-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]quinolin-6-amine is C=C(/C=N\NC)c1cnc2c(Nc3cc4cccc(-n5cc(-c6cnc7c(Nc8ccc9ncccc9c8)nc(C8=CCCNC8)cn67)cn5)c4s3)nc(C3=CCCNC3)cn12.CC.
What is the InChIKey of ethane;N-[3-[1-[2-[[3-[(3Z)-3-(methylhydrazinylidene)prop-1-en-2-yl]-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-1-benzothiophen-7-yl]pyrazol-4-yl]-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]quinolin-6-amine?
The InChIKey is RISDIXOXTOFOHL-QUVSXHIJSA-N. The full InChI is InChI=1S/C46H41N15S.C2H6/c1-28(19-53-47-2)39-23-51-46-44(57-36(26-59(39)46)31-9-4-14-48-20-31)58-41-18-30-7-3-11-38(42(30)62-41)61-25-33(22-54-61)40-24-52-45-43(55-34-12-13-35-29(17-34)8-6-16-50-35)56-37(27-60(40)45)32-10-5-15-49-21-32;1-2/h3,6-13,16-19,22-27,47-49H,1,4-5,14-15,20-21H2,2H3,(H,55,56)(H,57,58);1-2H3/b53-19-;.
What are the key properties of ethane;N-[3-[1-[2-[[3-[(3Z)-3-(methylhydrazinylidene)prop-1-en-2-yl]-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-1-benzothiophen-7-yl]pyrazol-4-yl]-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]quinolin-6-amine?
ethane;N-[3-[1-[2-[[3-[(3Z)-3-(methylhydrazinylidene)prop-1-en-2-yl]-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-1-benzothiophen-7-yl]pyrazol-4-yl]-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]quinolin-6-amine has a molecular weight of 866.08 g/mol, XLogP of 8.87, 11 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[3-[1-[2-[[3-[(3Z)-3-(methylhydrazinylidene)prop-1-en-2-yl]-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-1-benzothiophen-7-yl]pyrazol-4-yl]-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]quinolin-6-amine is sourced from PubChem (CID 143465078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).