2-phenyl-2-[5-(4-piperazin-1-ylphenyl)indazol-2-yl]-N-[4-(quinazolin-4-ylamino)phenyl]acetamide

C39H34N8O — CID 170560571

IUPAC2-phenyl-2-[5-(4-piperazin-1-ylphenyl)indazol-2-yl]-N-[4-(quinazolin-4-ylamino)phenyl]acetamide
SMILESO=C(Nc1ccc(Nc2ncnc3ccccc23)cc1)C(c1ccccc1)n1cc2cc(-c3ccc(N4CCNCC4)cc3)ccc2n1
InChIInChI=1S/C39H34N8O/c48-39(44-32-15-13-31(14-16-32)43-38-34-8-4-5-9-36(34)41-26-42-38)37(28-6-2-1-3-7-28)47-25-30-24-29(12-19-35(30)45-47)27-10-17-33(18-11-27)46-22-20-40-21-23-46/h1-19,24-26,37,40H,20-23H2,(H,44,48)(H,41,42,43)
InChIKeyWUFVQHOMKGGPIR-UHFFFAOYSA-N
MW630.76 g/mol
LogP7.03
Rot. Bonds8

About 2-phenyl-2-[5-(4-piperazin-1-ylphenyl)indazol-2-yl]-N-[4-(quinazolin-4-ylamino)phenyl]acetamide

2-phenyl-2-[5-(4-piperazin-1-ylphenyl)indazol-2-yl]-N-[4-(quinazolin-4-ylamino)phenyl]acetamide (PubChem CID 170560571) has the molecular formula C39H34N8O and a molecular weight of 630.76 g/mol. Its IUPAC name is 2-phenyl-2-[5-(4-piperazin-1-ylphenyl)indazol-2-yl]-N-[4-(quinazolin-4-ylamino)phenyl]acetamide.

Molecular Properties

Compound Name2-phenyl-2-[5-(4-piperazin-1-ylphenyl)indazol-2-yl]-N-[4-(quinazolin-4-ylamino)phenyl]acetamide
PubChem CID170560571
Molecular FormulaC39H34N8O
Molecular Weight630.76 g/mol
Exact Mass630.29
IUPAC Name2-phenyl-2-[5-(4-piperazin-1-ylphenyl)indazol-2-yl]-N-[4-(quinazolin-4-ylamino)phenyl]acetamide
SMILESO=C(Nc1ccc(Nc2ncnc3ccccc23)cc1)C(c1ccccc1)n1cc2cc(-c3ccc(N4CCNCC4)cc3)ccc2n1
InChIInChI=1S/C39H34N8O/c48-39(44-32-15-13-31(14-16-32)43-38-34-8-4-5-9-36(34)41-26-42-38)37(28-6-2-1-3-7-28)47-25-30-24-29(12-19-35(30)45-47)27-10-17-33(18-11-27)46-22-20-40-21-23-46/h1-19,24-26,37,40H,20-23H2,(H,44,48)(H,41,42,43)
InChIKeyWUFVQHOMKGGPIR-UHFFFAOYSA-N
XLogP7.03
TPSA100.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.76
LogP ≤ 57.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-[5-(4-piperazin-1-ylphenyl)indazol-2-yl]-N-[4-(quinazolin-4-ylamino)phenyl]acetamide?
The IUPAC name of 2-phenyl-2-[5-(4-piperazin-1-ylphenyl)indazol-2-yl]-N-[4-(quinazolin-4-ylamino)phenyl]acetamide (CID 170560571) is 2-phenyl-2-[5-(4-piperazin-1-ylphenyl)indazol-2-yl]-N-[4-(quinazolin-4-ylamino)phenyl]acetamide.
What is the SMILES notation for 2-phenyl-2-[5-(4-piperazin-1-ylphenyl)indazol-2-yl]-N-[4-(quinazolin-4-ylamino)phenyl]acetamide?
The canonical SMILES for 2-phenyl-2-[5-(4-piperazin-1-ylphenyl)indazol-2-yl]-N-[4-(quinazolin-4-ylamino)phenyl]acetamide is O=C(Nc1ccc(Nc2ncnc3ccccc23)cc1)C(c1ccccc1)n1cc2cc(-c3ccc(N4CCNCC4)cc3)ccc2n1.
What is the InChIKey of 2-phenyl-2-[5-(4-piperazin-1-ylphenyl)indazol-2-yl]-N-[4-(quinazolin-4-ylamino)phenyl]acetamide?
The InChIKey is WUFVQHOMKGGPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34N8O/c48-39(44-32-15-13-31(14-16-32)43-38-34-8-4-5-9-36(34)41-26-42-38)37(28-6-2-1-3-7-28)47-25-30-24-29(12-19-35(30)45-47)27-10-17-33(18-11-27)46-22-20-40-21-23-46/h1-19,24-26,37,40H,20-23H2,(H,44,48)(H,41,42,43).
What are the key properties of 2-phenyl-2-[5-(4-piperazin-1-ylphenyl)indazol-2-yl]-N-[4-(quinazolin-4-ylamino)phenyl]acetamide?
2-phenyl-2-[5-(4-piperazin-1-ylphenyl)indazol-2-yl]-N-[4-(quinazolin-4-ylamino)phenyl]acetamide has a molecular weight of 630.76 g/mol, XLogP of 7.03, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-[5-(4-piperazin-1-ylphenyl)indazol-2-yl]-N-[4-(quinazolin-4-ylamino)phenyl]acetamide is sourced from PubChem (CID 170560571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).