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

C70H76F3N21O9 — CID 158460050

IUPACtert-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
SMILESCN(CCN(C)c1ncc(C(=O)NO)cn1)c1ccc(Nc2nc(-c3ccc4c(c3)CN=C4)cn3ccnc23)cc1.CN(CCN(C)c1ncc(C(=O)NOC2CCCCO2)cn1)c1ccc(Nc2nc(-c3ccc4cnn(C(=O)OC(C)(C)C)c4c3)cn3ccnc23)cc1.CO.O=CC(F)(F)F
InChIInChI=1S/C38H43N11O5.C29H28N10O2.C2HF3O.CH4O/c1-38(2,3)53-37(51)49-31-20-25(9-10-26(31)23-42-49)30-24-48-16-15-39-34(48)33(44-30)43-28-11-13-29(14-12-28)46(4)17-18-47(5)36-40-21-27(22-41-36)35(50)45-54-32-8-6-7-19-52-32;1-37(11-12-38(2)29-32-16-22(17-33-29)28(40)36-41)24-7-5-23(6-8-24)34-26-27-31-9-10-39(27)18-25(35-26)19-3-4-20-14-30-15-21(20)13-19;3-2(4,5)1-6;1-2/h9-16,20-24,32H,6-8,17-19H2,1-5H3,(H,43,44)(H,45,50);3-10,13-14,16-18,41H,11-12,15H2,1-2H3,(H,34,35)(H,36,40);1H;2H,1H3
InChIKeyHFBDEESYDCPRAZ-UHFFFAOYSA-N
MW1412.51 g/mol
LogP9.73
Rot. Bonds20

About 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

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 (PubChem CID 158460050) has the molecular formula C70H76F3N21O9 and a molecular weight of 1412.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID158460050
Molecular FormulaC70H76F3N21O9
Molecular Weight1412.51 g/mol
Exact Mass1411.61
IUPAC Nametert-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
SMILESCN(CCN(C)c1ncc(C(=O)NO)cn1)c1ccc(Nc2nc(-c3ccc4c(c3)CN=C4)cn3ccnc23)cc1.CN(CCN(C)c1ncc(C(=O)NOC2CCCCO2)cn1)c1ccc(Nc2nc(-c3ccc4cnn(C(=O)OC(C)(C)C)c4c3)cn3ccnc23)cc1.CO.O=CC(F)(F)F
InChIInChI=1S/C38H43N11O5.C29H28N10O2.C2HF3O.CH4O/c1-38(2,3)53-37(51)49-31-20-25(9-10-26(31)23-42-49)30-24-48-16-15-39-34(48)33(44-30)43-28-11-13-29(14-12-28)46(4)17-18-47(5)36-40-21-27(22-41-36)35(50)45-54-32-8-6-7-19-52-32;1-37(11-12-38(2)29-32-16-22(17-33-29)28(40)36-41)24-7-5-23(6-8-24)34-26-27-31-9-10-39(27)18-25(35-26)19-3-4-20-14-30-15-21(20)13-19;3-2(4,5)1-6;1-2/h9-16,20-24,32H,6-8,17-19H2,1-5H3,(H,43,44)(H,45,50);3-10,13-14,16-18,41H,11-12,15H2,1-2H3,(H,34,35)(H,36,40);1H;2H,1H3
InChIKeyHFBDEESYDCPRAZ-UHFFFAOYSA-N
XLogP9.73
TPSA339.63 Ų
H-Bond Donors6
H-Bond Acceptors28
Rotatable Bonds20
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001412.51
LogP ≤ 59.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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;2-[2-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]ethyl-methylamino]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide;methanol;oxolane
CID 158406189
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
CID 158460051
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;2-[2-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]ethyl-methylamino]pyrimidine-5-carboxylic acid;methanol
CID 164124146

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(CCN(C)c1ncc(C(=O)NO)cn1)c1ccc(Nc2nc(-c3ccc4c(c3)CN=C4)cn3ccnc23)cc1.CN(CCN(C)c1ncc(C(=O)NOC2CCCCO2)cn1)c1ccc(Nc2nc(-c3ccc4cnn(C(=O)OC(C)(C)C)c4c3)cn3ccnc23)cc1.CO.O=CC(F)(F)F.
What is the InChIKey of 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?
The InChIKey is HFBDEESYDCPRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N11O5.C29H28N10O2.C2HF3O.CH4O/c1-38(2,3)53-37(51)49-31-20-25(9-10-26(31)23-42-49)30-24-48-16-15-39-34(48)33(44-30)43-28-11-13-29(14-12-28)46(4)17-18-47(5)36-40-21-27(22-41-36)35(50)45-54-32-8-6-7-19-52-32;1-37(11-12-38(2)29-32-16-22(17-33-29)28(40)36-41)24-7-5-23(6-8-24)34-26-27-31-9-10-39(27)18-25(35-26)19-3-4-20-14-30-15-21(20)13-19;3-2(4,5)1-6;1-2/h9-16,20-24,32H,6-8,17-19H2,1-5H3,(H,43,44)(H,45,50);3-10,13-14,16-18,41H,11-12,15H2,1-2H3,(H,34,35)(H,36,40);1H;2H,1H3.
What are the key properties of 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?
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 has a molecular weight of 1412.51 g/mol, XLogP of 9.73, 20 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158460050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).