N-[4,6-bis[[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-(4-oxo-3H-quinazolin-2-yl)acetyl]amino]-1,3,5-triazin-2-yl]-2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-(4-oxo-3H-quinazolin-2-yl)acetamide

C57H33N33O6 — CID 87727122

IUPACN-[4,6-bis[[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-(4-oxo-3H-quinazolin-2-yl)acetyl]amino]-1,3,5-triazin-2-yl]-2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-(4-oxo-3H-quinazolin-2-yl)acetamide
SMILESN#Cc1cnn(-c2ncccn2)c1/N=N/C(C(=O)Nc1nc(NC(=O)C(/N=N/c2c(C#N)cnn2-c2ncccn2)c2nc3ccccc3c(=O)[nH]2)nc(NC(=O)C(/N=N/c2c(C#N)cnn2-c2ncccn2)c2nc3ccccc3c(=O)[nH]2)n1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C57H33N33O6/c58-22-28-25-67-88(55-61-16-7-17-62-55)43(28)85-82-37(40-70-34-13-4-1-10-31(34)46(91)73-40)49(94)76-52-79-53(77-50(95)38(41-71-35-14-5-2-11-32(35)47(92)74-41)83-86-44-29(23-59)26-68-89(44)56-63-18-8-19-64-56)81-54(80-52)78-51(96)39(42-72-36-15-6-3-12-33(36)48(93)75-42)84-87-45-30(24-60)27-69-90(45)57-65-20-9-21-66-57/h1-21,25-27,37-39H,(H,70,73,91)(H,71,74,92)(H,72,75,93)(H3,76,77,78,79,80,81,94,95,96)/b85-82+,86-83+,87-84+
InChIKeyGFRSHTRJMYIWMW-RZUCKMDSSA-N
MW1276.12 g/mol
LogP4.51
Rot. Bonds18

About N-[4,6-bis[[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-(4-oxo-3H-quinazolin-2-yl)acetyl]amino]-1,3,5-triazin-2-yl]-2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-(4-oxo-3H-quinazolin-2-yl)acetamide

N-[4,6-bis[[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-(4-oxo-3H-quinazolin-2-yl)acetyl]amino]-1,3,5-triazin-2-yl]-2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-(4-oxo-3H-quinazolin-2-yl)acetamide (PubChem CID 87727122) has the molecular formula C57H33N33O6 and a molecular weight of 1276.12 g/mol. Its IUPAC name is N-[4,6-bis[[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-(4-oxo-3H-quinazolin-2-yl)acetyl]amino]-1,3,5-triazin-2-yl]-2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-(4-oxo-3H-quinazolin-2-yl)acetamide.

Molecular Properties

Compound NameN-[4,6-bis[[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-(4-oxo-3H-quinazolin-2-yl)acetyl]amino]-1,3,5-triazin-2-yl]-2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-(4-oxo-3H-quinazolin-2-yl)acetamide
PubChem CID87727122
Molecular FormulaC57H33N33O6
Molecular Weight1276.12 g/mol
Exact Mass1275.33
IUPAC NameN-[4,6-bis[[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-(4-oxo-3H-quinazolin-2-yl)acetyl]amino]-1,3,5-triazin-2-yl]-2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-(4-oxo-3H-quinazolin-2-yl)acetamide
SMILESN#Cc1cnn(-c2ncccn2)c1/N=N/C(C(=O)Nc1nc(NC(=O)C(/N=N/c2c(C#N)cnn2-c2ncccn2)c2nc3ccccc3c(=O)[nH]2)nc(NC(=O)C(/N=N/c2c(C#N)cnn2-c2ncccn2)c2nc3ccccc3c(=O)[nH]2)n1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C57H33N33O6/c58-22-28-25-67-88(55-61-16-7-17-62-55)43(28)85-82-37(40-70-34-13-4-1-10-31(34)46(91)73-40)49(94)76-52-79-53(77-50(95)38(41-71-35-14-5-2-11-32(35)47(92)74-41)83-86-44-29(23-59)26-68-89(44)56-63-18-8-19-64-56)81-54(80-52)78-51(96)39(42-72-36-15-6-3-12-33(36)48(93)75-42)84-87-45-30(24-60)27-69-90(45)57-65-20-9-21-66-57/h1-21,25-27,37-39H,(H,70,73,91)(H,71,74,92)(H,72,75,93)(H3,76,77,78,79,80,81,94,95,96)/b85-82+,86-83+,87-84+
InChIKeyGFRSHTRJMYIWMW-RZUCKMDSSA-N
XLogP4.51
TPSA539.55 Ų
H-Bond Donors6
H-Bond Acceptors33
Rotatable Bonds18
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001276.12
LogP ≤ 54.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4,6-bis[[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-(4-oxo-3H-quinazolin-2-yl)acetyl]amino]-1,3,5-triazin-2-yl]-2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-(4-oxo-3H-quinazolin-2-yl)acetamide?
The IUPAC name of N-[4,6-bis[[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-(4-oxo-3H-quinazolin-2-yl)acetyl]amino]-1,3,5-triazin-2-yl]-2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-(4-oxo-3H-quinazolin-2-yl)acetamide (CID 87727122) is N-[4,6-bis[[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-(4-oxo-3H-quinazolin-2-yl)acetyl]amino]-1,3,5-triazin-2-yl]-2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-(4-oxo-3H-quinazolin-2-yl)acetamide.
What is the SMILES notation for N-[4,6-bis[[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-(4-oxo-3H-quinazolin-2-yl)acetyl]amino]-1,3,5-triazin-2-yl]-2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-(4-oxo-3H-quinazolin-2-yl)acetamide?
The canonical SMILES for N-[4,6-bis[[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-(4-oxo-3H-quinazolin-2-yl)acetyl]amino]-1,3,5-triazin-2-yl]-2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-(4-oxo-3H-quinazolin-2-yl)acetamide is N#Cc1cnn(-c2ncccn2)c1/N=N/C(C(=O)Nc1nc(NC(=O)C(/N=N/c2c(C#N)cnn2-c2ncccn2)c2nc3ccccc3c(=O)[nH]2)nc(NC(=O)C(/N=N/c2c(C#N)cnn2-c2ncccn2)c2nc3ccccc3c(=O)[nH]2)n1)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of N-[4,6-bis[[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-(4-oxo-3H-quinazolin-2-yl)acetyl]amino]-1,3,5-triazin-2-yl]-2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-(4-oxo-3H-quinazolin-2-yl)acetamide?
The InChIKey is GFRSHTRJMYIWMW-RZUCKMDSSA-N. The full InChI is InChI=1S/C57H33N33O6/c58-22-28-25-67-88(55-61-16-7-17-62-55)43(28)85-82-37(40-70-34-13-4-1-10-31(34)46(91)73-40)49(94)76-52-79-53(77-50(95)38(41-71-35-14-5-2-11-32(35)47(92)74-41)83-86-44-29(23-59)26-68-89(44)56-63-18-8-19-64-56)81-54(80-52)78-51(96)39(42-72-36-15-6-3-12-33(36)48(93)75-42)84-87-45-30(24-60)27-69-90(45)57-65-20-9-21-66-57/h1-21,25-27,37-39H,(H,70,73,91)(H,71,74,92)(H,72,75,93)(H3,76,77,78,79,80,81,94,95,96)/b85-82+,86-83+,87-84+.
What are the key properties of N-[4,6-bis[[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-(4-oxo-3H-quinazolin-2-yl)acetyl]amino]-1,3,5-triazin-2-yl]-2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-(4-oxo-3H-quinazolin-2-yl)acetamide?
N-[4,6-bis[[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-(4-oxo-3H-quinazolin-2-yl)acetyl]amino]-1,3,5-triazin-2-yl]-2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-(4-oxo-3H-quinazolin-2-yl)acetamide has a molecular weight of 1276.12 g/mol, XLogP of 4.51, 18 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,6-bis[[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-(4-oxo-3H-quinazolin-2-yl)acetyl]amino]-1,3,5-triazin-2-yl]-2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-(4-oxo-3H-quinazolin-2-yl)acetamide is sourced from PubChem (CID 87727122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).