N-[2-[[6-methyl-3-[2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-5-yl]amino]-2-oxo-1-thiophen-2-ylethyl]-N-[6-methyl-3-[2-[3-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-5-yl]-3-[2-[6-methyl-5-[(2-thiophen-2-ylacetyl)amino]-1H-indazol-3-yl]ethenyl]-2-thiophen-2-ylbenzamide

C76H72N12O4S3 — CID 87873696

IUPACN-[2-[[6-methyl-3-[2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-5-yl]amino]-2-oxo-1-thiophen-2-ylethyl]-N-[6-methyl-3-[2-[3-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-5-yl]-3-[2-[6-methyl-5-[(2-thiophen-2-ylacetyl)amino]-1H-indazol-3-yl]ethenyl]-2-thiophen-2-ylbenzamide
SMILESCc1cc2[nH]nc(C=Cc3cccc(C(=O)N(c4cc5c(C=Cc6cccc(CN7CCOCC7)c6)n[nH]c5cc4C)C(C(=O)Nc4cc5c(C=Cc6cccc(CN7CCN(C)CC7)c6)n[nH]c5cc4C)c4cccs4)c3-c3cccs3)c2cc1NC(=O)Cc1cccs1
InChIInChI=1S/C76H72N12O4S3/c1-48-37-66-58(43-64(48)77-72(89)42-56-16-8-34-93-56)63(81-83-66)25-22-55-15-7-17-57(73(55)70-18-9-35-94-70)76(91)88(69-45-60-62(80-84-68(60)39-50(69)3)24-21-52-12-6-14-54(41-52)47-87-30-32-92-33-31-87)74(71-19-10-36-95-71)75(90)78-65-44-59-61(79-82-67(59)38-49(65)2)23-20-51-11-5-13-53(40-51)46-86-28-26-85(4)27-29-86/h5-25,34-41,43-45,74H,26-33,42,46-47H2,1-4H3,(H,77,89)(H,78,90)(H,79,82)(H,80,84)(H,81,83)
InChIKeyZBZBYBSVNLCHFL-UHFFFAOYSA-N
MW1313.69 g/mol
LogP15.39
Rot. Bonds20

About N-[2-[[6-methyl-3-[2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-5-yl]amino]-2-oxo-1-thiophen-2-ylethyl]-N-[6-methyl-3-[2-[3-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-5-yl]-3-[2-[6-methyl-5-[(2-thiophen-2-ylacetyl)amino]-1H-indazol-3-yl]ethenyl]-2-thiophen-2-ylbenzamide

N-[2-[[6-methyl-3-[2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-5-yl]amino]-2-oxo-1-thiophen-2-ylethyl]-N-[6-methyl-3-[2-[3-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-5-yl]-3-[2-[6-methyl-5-[(2-thiophen-2-ylacetyl)amino]-1H-indazol-3-yl]ethenyl]-2-thiophen-2-ylbenzamide (PubChem CID 87873696) has the molecular formula C76H72N12O4S3 and a molecular weight of 1313.69 g/mol. Its IUPAC name is N-[2-[[6-methyl-3-[2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-5-yl]amino]-2-oxo-1-thiophen-2-ylethyl]-N-[6-methyl-3-[2-[3-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-5-yl]-3-[2-[6-methyl-5-[(2-thiophen-2-ylacetyl)amino]-1H-indazol-3-yl]ethenyl]-2-thiophen-2-ylbenzamide.

Molecular Properties

Compound NameN-[2-[[6-methyl-3-[2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-5-yl]amino]-2-oxo-1-thiophen-2-ylethyl]-N-[6-methyl-3-[2-[3-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-5-yl]-3-[2-[6-methyl-5-[(2-thiophen-2-ylacetyl)amino]-1H-indazol-3-yl]ethenyl]-2-thiophen-2-ylbenzamide
PubChem CID87873696
Molecular FormulaC76H72N12O4S3
Molecular Weight1313.69 g/mol
Exact Mass1312.50
IUPAC NameN-[2-[[6-methyl-3-[2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-5-yl]amino]-2-oxo-1-thiophen-2-ylethyl]-N-[6-methyl-3-[2-[3-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-5-yl]-3-[2-[6-methyl-5-[(2-thiophen-2-ylacetyl)amino]-1H-indazol-3-yl]ethenyl]-2-thiophen-2-ylbenzamide
SMILESCc1cc2[nH]nc(C=Cc3cccc(C(=O)N(c4cc5c(C=Cc6cccc(CN7CCOCC7)c6)n[nH]c5cc4C)C(C(=O)Nc4cc5c(C=Cc6cccc(CN7CCN(C)CC7)c6)n[nH]c5cc4C)c4cccs4)c3-c3cccs3)c2cc1NC(=O)Cc1cccs1
InChIInChI=1S/C76H72N12O4S3/c1-48-37-66-58(43-64(48)77-72(89)42-56-16-8-34-93-56)63(81-83-66)25-22-55-15-7-17-57(73(55)70-18-9-35-94-70)76(91)88(69-45-60-62(80-84-68(60)39-50(69)3)24-21-52-12-6-14-54(41-52)47-87-30-32-92-33-31-87)74(71-19-10-36-95-71)75(90)78-65-44-59-61(79-82-67(59)38-49(65)2)23-20-51-11-5-13-53(40-51)46-86-28-26-85(4)27-29-86/h5-25,34-41,43-45,74H,26-33,42,46-47H2,1-4H3,(H,77,89)(H,78,90)(H,79,82)(H,80,84)(H,81,83)
InChIKeyZBZBYBSVNLCHFL-UHFFFAOYSA-N
XLogP15.39
TPSA183.50 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001313.69
LogP ≤ 515.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze N-[2-[[6-methyl-3-[2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-5-yl]amino]-2-oxo-1-thiophen-2-ylethyl]-N-[6-methyl-3-[2-[3-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-5-yl]-3-[2-[6-methyl-5-[(2-thiophen-2-ylacetyl)amino]-1H-indazol-3-yl]ethenyl]-2-thiophen-2-ylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-methyl-3-[2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-5-yl]amino]-2-oxo-1-thiophen-2-ylethyl]-N-[6-methyl-3-[2-[3-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-5-yl]-3-[2-[6-methyl-5-[(2-thiophen-2-ylacetyl)amino]-1H-indazol-3-yl]ethenyl]-2-thiophen-2-ylbenzamide?
The IUPAC name of N-[2-[[6-methyl-3-[2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-5-yl]amino]-2-oxo-1-thiophen-2-ylethyl]-N-[6-methyl-3-[2-[3-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-5-yl]-3-[2-[6-methyl-5-[(2-thiophen-2-ylacetyl)amino]-1H-indazol-3-yl]ethenyl]-2-thiophen-2-ylbenzamide (CID 87873696) is N-[2-[[6-methyl-3-[2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-5-yl]amino]-2-oxo-1-thiophen-2-ylethyl]-N-[6-methyl-3-[2-[3-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-5-yl]-3-[2-[6-methyl-5-[(2-thiophen-2-ylacetyl)amino]-1H-indazol-3-yl]ethenyl]-2-thiophen-2-ylbenzamide.
What is the SMILES notation for N-[2-[[6-methyl-3-[2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-5-yl]amino]-2-oxo-1-thiophen-2-ylethyl]-N-[6-methyl-3-[2-[3-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-5-yl]-3-[2-[6-methyl-5-[(2-thiophen-2-ylacetyl)amino]-1H-indazol-3-yl]ethenyl]-2-thiophen-2-ylbenzamide?
The canonical SMILES for N-[2-[[6-methyl-3-[2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-5-yl]amino]-2-oxo-1-thiophen-2-ylethyl]-N-[6-methyl-3-[2-[3-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-5-yl]-3-[2-[6-methyl-5-[(2-thiophen-2-ylacetyl)amino]-1H-indazol-3-yl]ethenyl]-2-thiophen-2-ylbenzamide is Cc1cc2[nH]nc(C=Cc3cccc(C(=O)N(c4cc5c(C=Cc6cccc(CN7CCOCC7)c6)n[nH]c5cc4C)C(C(=O)Nc4cc5c(C=Cc6cccc(CN7CCN(C)CC7)c6)n[nH]c5cc4C)c4cccs4)c3-c3cccs3)c2cc1NC(=O)Cc1cccs1.
What is the InChIKey of N-[2-[[6-methyl-3-[2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-5-yl]amino]-2-oxo-1-thiophen-2-ylethyl]-N-[6-methyl-3-[2-[3-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-5-yl]-3-[2-[6-methyl-5-[(2-thiophen-2-ylacetyl)amino]-1H-indazol-3-yl]ethenyl]-2-thiophen-2-ylbenzamide?
The InChIKey is ZBZBYBSVNLCHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H72N12O4S3/c1-48-37-66-58(43-64(48)77-72(89)42-56-16-8-34-93-56)63(81-83-66)25-22-55-15-7-17-57(73(55)70-18-9-35-94-70)76(91)88(69-45-60-62(80-84-68(60)39-50(69)3)24-21-52-12-6-14-54(41-52)47-87-30-32-92-33-31-87)74(71-19-10-36-95-71)75(90)78-65-44-59-61(79-82-67(59)38-49(65)2)23-20-51-11-5-13-53(40-51)46-86-28-26-85(4)27-29-86/h5-25,34-41,43-45,74H,26-33,42,46-47H2,1-4H3,(H,77,89)(H,78,90)(H,79,82)(H,80,84)(H,81,83).
What are the key properties of N-[2-[[6-methyl-3-[2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-5-yl]amino]-2-oxo-1-thiophen-2-ylethyl]-N-[6-methyl-3-[2-[3-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-5-yl]-3-[2-[6-methyl-5-[(2-thiophen-2-ylacetyl)amino]-1H-indazol-3-yl]ethenyl]-2-thiophen-2-ylbenzamide?
N-[2-[[6-methyl-3-[2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-5-yl]amino]-2-oxo-1-thiophen-2-ylethyl]-N-[6-methyl-3-[2-[3-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-5-yl]-3-[2-[6-methyl-5-[(2-thiophen-2-ylacetyl)amino]-1H-indazol-3-yl]ethenyl]-2-thiophen-2-ylbenzamide has a molecular weight of 1313.69 g/mol, XLogP of 15.39, 20 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-methyl-3-[2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-5-yl]amino]-2-oxo-1-thiophen-2-ylethyl]-N-[6-methyl-3-[2-[3-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-5-yl]-3-[2-[6-methyl-5-[(2-thiophen-2-ylacetyl)amino]-1H-indazol-3-yl]ethenyl]-2-thiophen-2-ylbenzamide is sourced from PubChem (CID 87873696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).