5-[amino-[2-amino-2-[7-[[3-[amino-[2-amino-2-(6-methylimidazo[1,2-a]pyrazin-3-yl)ethenyl]amino]-5-[[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]-6-methylimidazo[1,2-a]pyrazin-7-ium-3-yl]ethenyl]amino]-6-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C57H63F6N20O2+ — CID 91524380

IUPAC5-[amino-[2-amino-2-[7-[[3-[amino-[2-amino-2-(6-methylimidazo[1,2-a]pyrazin-3-yl)ethenyl]amino]-5-[[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]-6-methylimidazo[1,2-a]pyrazin-7-ium-3-yl]ethenyl]amino]-6-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCc1cn2c(C(N)=CN(N)c3cc(C(=O)Nc4cc(N5CCN(C)CC5)c(C)c(C(F)(F)F)c4)cnc3C[n+]3cc4ncc(C(N)=CN(N)c5cc(C(=O)Nc6cc(N7CCN(C)CC7)cc(C(F)(F)F)c6)cnc5C)n4cc3C)cnc2cn1
InChIInChI=1S/C57H62F6N20O2/c1-33-27-80-50(24-71-52(80)26-68-33)45(65)30-83(67)49-16-38(55(85)74-41-20-43(57(61,62)63)35(3)47(21-41)78-13-9-76(6)10-14-78)23-70-46(49)31-79-32-53-72-25-51(81(53)28-34(79)2)44(64)29-82(66)48-15-37(22-69-36(48)4)54(84)73-40-17-39(56(58,59)60)18-42(19-40)77-11-7-75(5)8-12-77/h15-30,32H,7-14,31,65,67H2,1-6H3,(H5-,64,66,72,73,74,84,85)/p+1
InChIKeyQJVCGVZWFXVTPG-UHFFFAOYSA-O
MW1174.26 g/mol
LogP6.06
Rot. Bonds14

About 5-[amino-[2-amino-2-[7-[[3-[amino-[2-amino-2-(6-methylimidazo[1,2-a]pyrazin-3-yl)ethenyl]amino]-5-[[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]-6-methylimidazo[1,2-a]pyrazin-7-ium-3-yl]ethenyl]amino]-6-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide

5-[amino-[2-amino-2-[7-[[3-[amino-[2-amino-2-(6-methylimidazo[1,2-a]pyrazin-3-yl)ethenyl]amino]-5-[[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]-6-methylimidazo[1,2-a]pyrazin-7-ium-3-yl]ethenyl]amino]-6-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 91524380) has the molecular formula C57H63F6N20O2+ and a molecular weight of 1174.26 g/mol. Its IUPAC name is 5-[amino-[2-amino-2-[7-[[3-[amino-[2-amino-2-(6-methylimidazo[1,2-a]pyrazin-3-yl)ethenyl]amino]-5-[[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]-6-methylimidazo[1,2-a]pyrazin-7-ium-3-yl]ethenyl]amino]-6-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[amino-[2-amino-2-[7-[[3-[amino-[2-amino-2-(6-methylimidazo[1,2-a]pyrazin-3-yl)ethenyl]amino]-5-[[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]-6-methylimidazo[1,2-a]pyrazin-7-ium-3-yl]ethenyl]amino]-6-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
PubChem CID91524380
Molecular FormulaC57H63F6N20O2+
Molecular Weight1174.26 g/mol
Exact Mass1173.53
IUPAC Name5-[amino-[2-amino-2-[7-[[3-[amino-[2-amino-2-(6-methylimidazo[1,2-a]pyrazin-3-yl)ethenyl]amino]-5-[[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]-6-methylimidazo[1,2-a]pyrazin-7-ium-3-yl]ethenyl]amino]-6-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCc1cn2c(C(N)=CN(N)c3cc(C(=O)Nc4cc(N5CCN(C)CC5)c(C)c(C(F)(F)F)c4)cnc3C[n+]3cc4ncc(C(N)=CN(N)c5cc(C(=O)Nc6cc(N7CCN(C)CC7)cc(C(F)(F)F)c6)cnc5C)n4cc3C)cnc2cn1
InChIInChI=1S/C57H62F6N20O2/c1-33-27-80-50(24-71-52(80)26-68-33)45(65)30-83(67)49-16-38(55(85)74-41-20-43(57(61,62)63)35(3)47(21-41)78-13-9-76(6)10-14-78)23-70-46(49)31-79-32-53-72-25-51(81(53)28-34(79)2)44(64)29-82(66)48-15-37(22-69-36(48)4)54(84)73-40-17-39(56(58,59)60)18-42(19-40)77-11-7-75(5)8-12-77/h15-30,32H,7-14,31,65,67H2,1-6H3,(H5-,64,66,72,73,74,84,85)/p+1
InChIKeyQJVCGVZWFXVTPG-UHFFFAOYSA-O
XLogP6.06
TPSA258.87 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001174.26
LogP ≤ 56.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-[amino-[2-amino-2-[7-[[3-[amino-[2-amino-2-(6-methylimidazo[1,2-a]pyrazin-3-yl)ethenyl]amino]-5-[[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]-6-methylimidazo[1,2-a]pyrazin-7-ium-3-yl]ethenyl]amino]-6-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide with MolForge

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Related Compounds

3-(4-imidazo[1,2-a]pyridin-3-yltriazol-1-yl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 71455363
4-methyl-N-[4-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 71455406
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 71460802
US11203591, Example 217
CID 153578677
[4-[[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-(trifluoromethyl)phenyl]-piperazin-1-ylmethanone
CID 56672679
3-(4-imidazo[1,2-b]pyridazin-3-yltriazol-1-yl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 71449991
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-pyrazolo[1,5-a]pyrimidin-3-yltriazol-1-yl)benzamide
CID 71451816
3-(4-imidazo[1,2-a]pyrimidin-3-yltriazol-1-yl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 71460798
N-[2-methyl-5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 164608978
N-(2,6-difluorophenyl)-3-[3-[2-[2-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
CID 59452564
2-(Ethylamino)-4-[4-(4-pyridin-3-ylimidazol-1-yl)-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide
CID 67501406
US11746110, Example 3
CID 146312060

Frequently Asked Questions

What is the IUPAC name of 5-[amino-[2-amino-2-[7-[[3-[amino-[2-amino-2-(6-methylimidazo[1,2-a]pyrazin-3-yl)ethenyl]amino]-5-[[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]-6-methylimidazo[1,2-a]pyrazin-7-ium-3-yl]ethenyl]amino]-6-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 5-[amino-[2-amino-2-[7-[[3-[amino-[2-amino-2-(6-methylimidazo[1,2-a]pyrazin-3-yl)ethenyl]amino]-5-[[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]-6-methylimidazo[1,2-a]pyrazin-7-ium-3-yl]ethenyl]amino]-6-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 91524380) is 5-[amino-[2-amino-2-[7-[[3-[amino-[2-amino-2-(6-methylimidazo[1,2-a]pyrazin-3-yl)ethenyl]amino]-5-[[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]-6-methylimidazo[1,2-a]pyrazin-7-ium-3-yl]ethenyl]amino]-6-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-[amino-[2-amino-2-[7-[[3-[amino-[2-amino-2-(6-methylimidazo[1,2-a]pyrazin-3-yl)ethenyl]amino]-5-[[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]-6-methylimidazo[1,2-a]pyrazin-7-ium-3-yl]ethenyl]amino]-6-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 5-[amino-[2-amino-2-[7-[[3-[amino-[2-amino-2-(6-methylimidazo[1,2-a]pyrazin-3-yl)ethenyl]amino]-5-[[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]-6-methylimidazo[1,2-a]pyrazin-7-ium-3-yl]ethenyl]amino]-6-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide is Cc1cn2c(C(N)=CN(N)c3cc(C(=O)Nc4cc(N5CCN(C)CC5)c(C)c(C(F)(F)F)c4)cnc3C[n+]3cc4ncc(C(N)=CN(N)c5cc(C(=O)Nc6cc(N7CCN(C)CC7)cc(C(F)(F)F)c6)cnc5C)n4cc3C)cnc2cn1.
What is the InChIKey of 5-[amino-[2-amino-2-[7-[[3-[amino-[2-amino-2-(6-methylimidazo[1,2-a]pyrazin-3-yl)ethenyl]amino]-5-[[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]-6-methylimidazo[1,2-a]pyrazin-7-ium-3-yl]ethenyl]amino]-6-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is QJVCGVZWFXVTPG-UHFFFAOYSA-O. The full InChI is InChI=1S/C57H62F6N20O2/c1-33-27-80-50(24-71-52(80)26-68-33)45(65)30-83(67)49-16-38(55(85)74-41-20-43(57(61,62)63)35(3)47(21-41)78-13-9-76(6)10-14-78)23-70-46(49)31-79-32-53-72-25-51(81(53)28-34(79)2)44(64)29-82(66)48-15-37(22-69-36(48)4)54(84)73-40-17-39(56(58,59)60)18-42(19-40)77-11-7-75(5)8-12-77/h15-30,32H,7-14,31,65,67H2,1-6H3,(H5-,64,66,72,73,74,84,85)/p+1.
What are the key properties of 5-[amino-[2-amino-2-[7-[[3-[amino-[2-amino-2-(6-methylimidazo[1,2-a]pyrazin-3-yl)ethenyl]amino]-5-[[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]-6-methylimidazo[1,2-a]pyrazin-7-ium-3-yl]ethenyl]amino]-6-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
5-[amino-[2-amino-2-[7-[[3-[amino-[2-amino-2-(6-methylimidazo[1,2-a]pyrazin-3-yl)ethenyl]amino]-5-[[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]-6-methylimidazo[1,2-a]pyrazin-7-ium-3-yl]ethenyl]amino]-6-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 1174.26 g/mol, XLogP of 6.06, 14 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[amino-[2-amino-2-[7-[[3-[amino-[2-amino-2-(6-methylimidazo[1,2-a]pyrazin-3-yl)ethenyl]amino]-5-[[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]-6-methylimidazo[1,2-a]pyrazin-7-ium-3-yl]ethenyl]amino]-6-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 91524380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).