1-hydroxy-8-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]octan-2-one;methanol;8-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]-1-(oxan-2-yloxy)octan-2-one;2,2,2-trifluoroacetaldehyde

C70H83F3N14O9 — CID 163594041

IUPAC1-hydroxy-8-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]octan-2-one;methanol;8-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]-1-(oxan-2-yloxy)octan-2-one;2,2,2-trifluoroacetaldehyde
SMILESCO.O=C(CCCCCCn1ncc2ccc(-c3cn4ccnc4c(Nc4ccc(N5CCOCC5)cc4)n3)cc21)COC1CCCCO1.O=C(CO)CCCCCCn1ncc2ccc(-c3cn4ccnc4c(Nc4ccc(N5CCOCC5)cc4)n3)cc21.O=CC(F)(F)F
InChIInChI=1S/C36H43N7O4.C31H35N7O3.C2HF3O.CH4O/c44-31(26-47-34-8-4-6-20-46-34)7-3-1-2-5-16-43-33-23-27(9-10-28(33)24-38-43)32-25-42-17-15-37-36(42)35(40-32)39-29-11-13-30(14-12-29)41-18-21-45-22-19-41;39-22-27(40)5-3-1-2-4-13-38-29-19-23(6-7-24(29)20-33-38)28-21-37-14-12-32-31(37)30(35-28)34-25-8-10-26(11-9-25)36-15-17-41-18-16-36;3-2(4,5)1-6;1-2/h9-15,17,23-25,34H,1-8,16,18-22,26H2,(H,39,40);6-12,14,19-21,39H,1-5,13,15-18,22H2,(H,34,35);1H;2H,1H3
InChIKeyGRXCPDMQTXDMRI-UHFFFAOYSA-N
MW1321.52 g/mol
LogP11.58
Rot. Bonds26

About 1-hydroxy-8-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]octan-2-one;methanol;8-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]-1-(oxan-2-yloxy)octan-2-one;2,2,2-trifluoroacetaldehyde

1-hydroxy-8-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]octan-2-one;methanol;8-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]-1-(oxan-2-yloxy)octan-2-one;2,2,2-trifluoroacetaldehyde (PubChem CID 163594041) has the molecular formula C70H83F3N14O9 and a molecular weight of 1321.52 g/mol. Its IUPAC name is 1-hydroxy-8-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]octan-2-one;methanol;8-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]-1-(oxan-2-yloxy)octan-2-one;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name1-hydroxy-8-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]octan-2-one;methanol;8-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]-1-(oxan-2-yloxy)octan-2-one;2,2,2-trifluoroacetaldehyde
PubChem CID163594041
Molecular FormulaC70H83F3N14O9
Molecular Weight1321.52 g/mol
Exact Mass1320.64
IUPAC Name1-hydroxy-8-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]octan-2-one;methanol;8-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]-1-(oxan-2-yloxy)octan-2-one;2,2,2-trifluoroacetaldehyde
SMILESCO.O=C(CCCCCCn1ncc2ccc(-c3cn4ccnc4c(Nc4ccc(N5CCOCC5)cc4)n3)cc21)COC1CCCCO1.O=C(CO)CCCCCCn1ncc2ccc(-c3cn4ccnc4c(Nc4ccc(N5CCOCC5)cc4)n3)cc21.O=CC(F)(F)F
InChIInChI=1S/C36H43N7O4.C31H35N7O3.C2HF3O.CH4O/c44-31(26-47-34-8-4-6-20-46-34)7-3-1-2-5-16-43-33-23-27(9-10-28(33)24-38-43)32-25-42-17-15-37-36(42)35(40-32)39-29-11-13-30(14-12-29)41-18-21-45-22-19-41;39-22-27(40)5-3-1-2-4-13-38-29-19-23(6-7-24(29)20-33-38)28-21-37-14-12-32-31(37)30(35-28)34-25-8-10-26(11-9-25)36-15-17-41-18-16-36;3-2(4,5)1-6;1-2/h9-15,17,23-25,34H,1-8,16,18-22,26H2,(H,39,40);6-12,14,19-21,39H,1-5,13,15-18,22H2,(H,34,35);1H;2H,1H3
InChIKeyGRXCPDMQTXDMRI-UHFFFAOYSA-N
XLogP11.58
TPSA255.15 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds26
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001321.52
LogP ≤ 511.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-hydroxy-8-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]octan-2-one;methanol;8-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]-1-(oxan-2-yloxy)octan-2-one;2,2,2-trifluoroacetaldehyde with MolForge

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Related Compounds

tert-butyl 6-[8-[4-[methyl-[2-[methyl-[5-(oxan-2-yloxycarbamoyl)pyrimidin-2-yl]amino]ethyl]amino]anilino]imidazo[1,2-a]pyrazin-6-yl]indazole-1-carboxylate;N-hydroxy-2-[2-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]ethyl-methylamino]pyrimidine-5-carboxamide;methanol;2,2,2-trifluoroacetaldehyde
CID 158460050
1-Hydroxy-8-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]octan-2-one;methanol;8-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]-1-(oxan-2-yloxy)octan-2-one;oxolane
CID 159866181
N-[4-(hydroxycarbamoyl)phenyl]-3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzamide;1-hydroxy-8-[6-[8-(4-morpholin-4-ylanilino)-2H-imidazo[1,2-a]pyrazin-4-ium-6-yl]indazol-1-yl]octan-2-one;N-hydroxy-3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzamide;N-methoxy-3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzamide
CID 160272196
N-[4-(hydroxycarbamoyl)phenyl]-3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzamide;N-hydroxy-3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzamide;1-hydroxy-8-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]octan-2-one;N-methoxy-3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzamide
CID 163880659
7-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]-N-(oxan-2-yloxy)heptanamide
CID 166785061
1-Hydroxy-8-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]octan-2-one
CID 159866182
8-[6-[8-(4-Morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]-1-(oxan-2-yloxy)octan-2-one
CID 159866183

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-8-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]octan-2-one;methanol;8-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]-1-(oxan-2-yloxy)octan-2-one;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 1-hydroxy-8-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]octan-2-one;methanol;8-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]-1-(oxan-2-yloxy)octan-2-one;2,2,2-trifluoroacetaldehyde (CID 163594041) is 1-hydroxy-8-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]octan-2-one;methanol;8-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]-1-(oxan-2-yloxy)octan-2-one;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 1-hydroxy-8-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]octan-2-one;methanol;8-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]-1-(oxan-2-yloxy)octan-2-one;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 1-hydroxy-8-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]octan-2-one;methanol;8-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]-1-(oxan-2-yloxy)octan-2-one;2,2,2-trifluoroacetaldehyde is CO.O=C(CCCCCCn1ncc2ccc(-c3cn4ccnc4c(Nc4ccc(N5CCOCC5)cc4)n3)cc21)COC1CCCCO1.O=C(CO)CCCCCCn1ncc2ccc(-c3cn4ccnc4c(Nc4ccc(N5CCOCC5)cc4)n3)cc21.O=CC(F)(F)F.
What is the InChIKey of 1-hydroxy-8-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]octan-2-one;methanol;8-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]-1-(oxan-2-yloxy)octan-2-one;2,2,2-trifluoroacetaldehyde?
The InChIKey is GRXCPDMQTXDMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N7O4.C31H35N7O3.C2HF3O.CH4O/c44-31(26-47-34-8-4-6-20-46-34)7-3-1-2-5-16-43-33-23-27(9-10-28(33)24-38-43)32-25-42-17-15-37-36(42)35(40-32)39-29-11-13-30(14-12-29)41-18-21-45-22-19-41;39-22-27(40)5-3-1-2-4-13-38-29-19-23(6-7-24(29)20-33-38)28-21-37-14-12-32-31(37)30(35-28)34-25-8-10-26(11-9-25)36-15-17-41-18-16-36;3-2(4,5)1-6;1-2/h9-15,17,23-25,34H,1-8,16,18-22,26H2,(H,39,40);6-12,14,19-21,39H,1-5,13,15-18,22H2,(H,34,35);1H;2H,1H3.
What are the key properties of 1-hydroxy-8-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]octan-2-one;methanol;8-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]-1-(oxan-2-yloxy)octan-2-one;2,2,2-trifluoroacetaldehyde?
1-hydroxy-8-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]octan-2-one;methanol;8-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]-1-(oxan-2-yloxy)octan-2-one;2,2,2-trifluoroacetaldehyde has a molecular weight of 1321.52 g/mol, XLogP of 11.58, 26 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-8-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]octan-2-one;methanol;8-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]-1-(oxan-2-yloxy)octan-2-one;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 163594041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).