N-(2-bromoethyl)-5-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]amino]pyrazine-2-carboxamide;5-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]amino]-N-[2-[(3S)-3-methoxypiperidin-1-yl]ethyl]pyrazine-2-carboxamide;(3S)-3-methoxypiperidine

C88H101BrN20O8 — CID 158976151

IUPACN-(2-bromoethyl)-5-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]amino]pyrazine-2-carboxamide;5-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]amino]-N-[2-[(3S)-3-methoxypiperidin-1-yl]ethyl]pyrazine-2-carboxamide;(3S)-3-methoxypiperidine
SMILESCO[C@H]1CCCN(CCNC(=O)c2cnc(Nc3cc(COc4ccc(NC(=O)Nc5cc(C(C)(C)C)nn5-c5ccc(C)cc5)c5ccccc45)ccn3)cn2)C1.CO[C@H]1CCCNC1.Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCc3ccnc(Nc4cnc(C(=O)NCCBr)cn4)c3)c3ccccc23)cc1
InChIInChI=1S/C44H50N10O4.C38H38BrN9O3.C6H13NO/c1-29-12-14-31(15-13-29)54-41(24-38(52-54)44(2,3)4)51-43(56)49-35-16-17-37(34-11-7-6-10-33(34)35)58-28-30-18-19-45-39(23-30)50-40-26-47-36(25-48-40)42(55)46-20-22-53-21-8-9-32(27-53)57-5;1-24-9-11-26(12-10-24)48-35(20-32(47-48)38(2,3)4)46-37(50)44-29-13-14-31(28-8-6-5-7-27(28)29)51-23-25-15-17-40-33(19-25)45-34-22-42-30(21-43-34)36(49)41-18-16-39;1-8-6-3-2-4-7-5-6/h6-7,10-19,23-26,32H,8-9,20-22,27-28H2,1-5H3,(H,46,55)(H,45,48,50)(H2,49,51,56);5-15,17,19-22H,16,18,23H2,1-4H3,(H,41,49)(H,40,43,45)(H2,44,46,50);6-7H,2-5H2,1H3/t32-;;6-/m0.0/s1
InChIKeyJOKNLONMMIXTAV-PYBZLBCHSA-N
MW1646.81 g/mol
LogP15.92
Rot. Bonds25

About N-(2-bromoethyl)-5-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]amino]pyrazine-2-carboxamide;5-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]amino]-N-[2-[(3S)-3-methoxypiperidin-1-yl]ethyl]pyrazine-2-carboxamide;(3S)-3-methoxypiperidine

N-(2-bromoethyl)-5-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]amino]pyrazine-2-carboxamide;5-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]amino]-N-[2-[(3S)-3-methoxypiperidin-1-yl]ethyl]pyrazine-2-carboxamide;(3S)-3-methoxypiperidine (PubChem CID 158976151) has the molecular formula C88H101BrN20O8 and a molecular weight of 1646.81 g/mol. Its IUPAC name is N-(2-bromoethyl)-5-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]amino]pyrazine-2-carboxamide;5-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]amino]-N-[2-[(3S)-3-methoxypiperidin-1-yl]ethyl]pyrazine-2-carboxamide;(3S)-3-methoxypiperidine.

Molecular Properties

Compound NameN-(2-bromoethyl)-5-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]amino]pyrazine-2-carboxamide;5-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]amino]-N-[2-[(3S)-3-methoxypiperidin-1-yl]ethyl]pyrazine-2-carboxamide;(3S)-3-methoxypiperidine
PubChem CID158976151
Molecular FormulaC88H101BrN20O8
Molecular Weight1646.81 g/mol
Exact Mass1644.73
IUPAC NameN-(2-bromoethyl)-5-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]amino]pyrazine-2-carboxamide;5-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]amino]-N-[2-[(3S)-3-methoxypiperidin-1-yl]ethyl]pyrazine-2-carboxamide;(3S)-3-methoxypiperidine
SMILESCO[C@H]1CCCN(CCNC(=O)c2cnc(Nc3cc(COc4ccc(NC(=O)Nc5cc(C(C)(C)C)nn5-c5ccc(C)cc5)c5ccccc45)ccn3)cn2)C1.CO[C@H]1CCCNC1.Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCc3ccnc(Nc4cnc(C(=O)NCCBr)cn4)c3)c3ccccc23)cc1
InChIInChI=1S/C44H50N10O4.C38H38BrN9O3.C6H13NO/c1-29-12-14-31(15-13-29)54-41(24-38(52-54)44(2,3)4)51-43(56)49-35-16-17-37(34-11-7-6-10-33(34)35)58-28-30-18-19-45-39(23-30)50-40-26-47-36(25-48-40)42(55)46-20-22-53-21-8-9-32(27-53)57-5;1-24-9-11-26(12-10-24)48-35(20-32(47-48)38(2,3)4)46-37(50)44-29-13-14-31(28-8-6-5-7-27(28)29)51-23-25-15-17-40-33(19-25)45-34-22-42-30(21-43-34)36(49)41-18-16-39;1-8-6-3-2-4-7-5-6/h6-7,10-19,23-26,32H,8-9,20-22,27-28H2,1-5H3,(H,46,55)(H,45,48,50)(H2,49,51,56);5-15,17,19-22H,16,18,23H2,1-4H3,(H,41,49)(H,40,43,45)(H2,44,46,50);6-7H,2-5H2,1H3/t32-;;6-/m0.0/s1
InChIKeyJOKNLONMMIXTAV-PYBZLBCHSA-N
XLogP15.92
TPSA329.69 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds25
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001646.81
LogP ≤ 515.92
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-(2-bromoethyl)-5-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]amino]pyrazine-2-carboxamide;5-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]amino]-N-[2-[(3S)-3-methoxypiperidin-1-yl]ethyl]pyrazine-2-carboxamide;(3S)-3-methoxypiperidine with MolForge

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Related Compounds

N-(4-((4-(3-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)ureido)naphthalen-1-yloxy)methyl)pyridin-2-yl)-2-(dimethylamino)acetamide
CID 45254198
N-(4-((4-(3-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)ureido)naphthalen-1-yloxy)methyl)pyridin-2-yl)-2-morpholinoacetamide
CID 45257075
1-[3-Tert-butyl-1-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyrazol-5-yl]-3-[4-[2-[[1-(2-morpholin-4-ylethyl)indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 73297081
N-[1-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxyethyl]imidazol-2-yl]acetamide
CID 127030791
4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-N-(2-methoxyethyl)pyridine-2-carboxamide
CID 127031107
4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide
CID 127031108
4-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxyethyl]-N-(2-methoxyethyl)pyridine-2-carboxamide
CID 127031414
3-((4-((4-(3-(3-(tert-Butyl)-1-(p-tolyl)-1H-pyrazol-5-yl)ureido)naphthalen-1-yl)oxy)pyrimidin-2-yl)amino)-N-(2-morpholinoethyl)benzamide
CID 73330722
1-[3-Butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(pyrrolidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea
CID 118309232
1-[3-Butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(3-fluoropyrrolidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea
CID 118309234
1-[3-Butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(4,4-difluoropiperidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea
CID 118309264
1-[3-Butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(pyrrolidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea
CID 118309282

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-5-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]amino]pyrazine-2-carboxamide;5-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]amino]-N-[2-[(3S)-3-methoxypiperidin-1-yl]ethyl]pyrazine-2-carboxamide;(3S)-3-methoxypiperidine?
The IUPAC name of N-(2-bromoethyl)-5-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]amino]pyrazine-2-carboxamide;5-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]amino]-N-[2-[(3S)-3-methoxypiperidin-1-yl]ethyl]pyrazine-2-carboxamide;(3S)-3-methoxypiperidine (CID 158976151) is N-(2-bromoethyl)-5-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]amino]pyrazine-2-carboxamide;5-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]amino]-N-[2-[(3S)-3-methoxypiperidin-1-yl]ethyl]pyrazine-2-carboxamide;(3S)-3-methoxypiperidine.
What is the SMILES notation for N-(2-bromoethyl)-5-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]amino]pyrazine-2-carboxamide;5-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]amino]-N-[2-[(3S)-3-methoxypiperidin-1-yl]ethyl]pyrazine-2-carboxamide;(3S)-3-methoxypiperidine?
The canonical SMILES for N-(2-bromoethyl)-5-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]amino]pyrazine-2-carboxamide;5-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]amino]-N-[2-[(3S)-3-methoxypiperidin-1-yl]ethyl]pyrazine-2-carboxamide;(3S)-3-methoxypiperidine is CO[C@H]1CCCN(CCNC(=O)c2cnc(Nc3cc(COc4ccc(NC(=O)Nc5cc(C(C)(C)C)nn5-c5ccc(C)cc5)c5ccccc45)ccn3)cn2)C1.CO[C@H]1CCCNC1.Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCc3ccnc(Nc4cnc(C(=O)NCCBr)cn4)c3)c3ccccc23)cc1.
What is the InChIKey of N-(2-bromoethyl)-5-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]amino]pyrazine-2-carboxamide;5-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]amino]-N-[2-[(3S)-3-methoxypiperidin-1-yl]ethyl]pyrazine-2-carboxamide;(3S)-3-methoxypiperidine?
The InChIKey is JOKNLONMMIXTAV-PYBZLBCHSA-N. The full InChI is InChI=1S/C44H50N10O4.C38H38BrN9O3.C6H13NO/c1-29-12-14-31(15-13-29)54-41(24-38(52-54)44(2,3)4)51-43(56)49-35-16-17-37(34-11-7-6-10-33(34)35)58-28-30-18-19-45-39(23-30)50-40-26-47-36(25-48-40)42(55)46-20-22-53-21-8-9-32(27-53)57-5;1-24-9-11-26(12-10-24)48-35(20-32(47-48)38(2,3)4)46-37(50)44-29-13-14-31(28-8-6-5-7-27(28)29)51-23-25-15-17-40-33(19-25)45-34-22-42-30(21-43-34)36(49)41-18-16-39;1-8-6-3-2-4-7-5-6/h6-7,10-19,23-26,32H,8-9,20-22,27-28H2,1-5H3,(H,46,55)(H,45,48,50)(H2,49,51,56);5-15,17,19-22H,16,18,23H2,1-4H3,(H,41,49)(H,40,43,45)(H2,44,46,50);6-7H,2-5H2,1H3/t32-;;6-/m0.0/s1.
What are the key properties of N-(2-bromoethyl)-5-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]amino]pyrazine-2-carboxamide;5-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]amino]-N-[2-[(3S)-3-methoxypiperidin-1-yl]ethyl]pyrazine-2-carboxamide;(3S)-3-methoxypiperidine?
N-(2-bromoethyl)-5-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]amino]pyrazine-2-carboxamide;5-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]amino]-N-[2-[(3S)-3-methoxypiperidin-1-yl]ethyl]pyrazine-2-carboxamide;(3S)-3-methoxypiperidine has a molecular weight of 1646.81 g/mol, XLogP of 15.92, 25 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-5-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]amino]pyrazine-2-carboxamide;5-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]amino]-N-[2-[(3S)-3-methoxypiperidin-1-yl]ethyl]pyrazine-2-carboxamide;(3S)-3-methoxypiperidine is sourced from PubChem (CID 158976151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).