N-[(3Z,5E)-5-[3-bromo-5-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]octa-3,5,7-trienyl]-1-[(Z)-1-hydroxyprop-1-enyl]sulfanylmethanesulfonamide

C26H31BrN4O3S2 — CID 143090063

IUPACN-[(3Z,5E)-5-[3-bromo-5-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]octa-3,5,7-trienyl]-1-[(Z)-1-hydroxyprop-1-enyl]sulfanylmethanesulfonamide
SMILESC=C/C=C\C(=C(C)C)c1cc(C(/C=C\CCNS(=O)(=O)CS/C(O)=C\C)=C/C=C)n2ncc(Br)c2n1
InChIInChI=1S/C26H31BrN4O3S2/c1-6-9-14-21(19(4)5)23-16-24(31-26(30-23)22(27)17-28-31)20(12-7-2)13-10-11-15-29-36(33,34)18-35-25(32)8-3/h6-10,12-14,16-17,29,32H,1-2,11,15,18H2,3-5H3/b13-10-,14-9-,20-12+,25-8-
InChIKeyWBZOHVKEAQABPY-VHXZAIBMSA-N
MW591.60 g/mol
LogP6.57
Rot. Bonds13

About N-[(3Z,5E)-5-[3-bromo-5-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]octa-3,5,7-trienyl]-1-[(Z)-1-hydroxyprop-1-enyl]sulfanylmethanesulfonamide

N-[(3Z,5E)-5-[3-bromo-5-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]octa-3,5,7-trienyl]-1-[(Z)-1-hydroxyprop-1-enyl]sulfanylmethanesulfonamide (PubChem CID 143090063) has the molecular formula C26H31BrN4O3S2 and a molecular weight of 591.60 g/mol. Its IUPAC name is N-[(3Z,5E)-5-[3-bromo-5-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]octa-3,5,7-trienyl]-1-[(Z)-1-hydroxyprop-1-enyl]sulfanylmethanesulfonamide.

Molecular Properties

Compound NameN-[(3Z,5E)-5-[3-bromo-5-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]octa-3,5,7-trienyl]-1-[(Z)-1-hydroxyprop-1-enyl]sulfanylmethanesulfonamide
PubChem CID143090063
Molecular FormulaC26H31BrN4O3S2
Molecular Weight591.60 g/mol
Exact Mass590.10
IUPAC NameN-[(3Z,5E)-5-[3-bromo-5-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]octa-3,5,7-trienyl]-1-[(Z)-1-hydroxyprop-1-enyl]sulfanylmethanesulfonamide
SMILESC=C/C=C\C(=C(C)C)c1cc(C(/C=C\CCNS(=O)(=O)CS/C(O)=C\C)=C/C=C)n2ncc(Br)c2n1
InChIInChI=1S/C26H31BrN4O3S2/c1-6-9-14-21(19(4)5)23-16-24(31-26(30-23)22(27)17-28-31)20(12-7-2)13-10-11-15-29-36(33,34)18-35-25(32)8-3/h6-10,12-14,16-17,29,32H,1-2,11,15,18H2,3-5H3/b13-10-,14-9-,20-12+,25-8-
InChIKeyWBZOHVKEAQABPY-VHXZAIBMSA-N
XLogP6.57
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.60
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3Z,5E)-5-[3-bromo-5-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]octa-3,5,7-trienyl]-1-[(Z)-1-hydroxyprop-1-enyl]sulfanylmethanesulfonamide?
The IUPAC name of N-[(3Z,5E)-5-[3-bromo-5-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]octa-3,5,7-trienyl]-1-[(Z)-1-hydroxyprop-1-enyl]sulfanylmethanesulfonamide (CID 143090063) is N-[(3Z,5E)-5-[3-bromo-5-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]octa-3,5,7-trienyl]-1-[(Z)-1-hydroxyprop-1-enyl]sulfanylmethanesulfonamide.
What is the SMILES notation for N-[(3Z,5E)-5-[3-bromo-5-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]octa-3,5,7-trienyl]-1-[(Z)-1-hydroxyprop-1-enyl]sulfanylmethanesulfonamide?
The canonical SMILES for N-[(3Z,5E)-5-[3-bromo-5-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]octa-3,5,7-trienyl]-1-[(Z)-1-hydroxyprop-1-enyl]sulfanylmethanesulfonamide is C=C/C=C\C(=C(C)C)c1cc(C(/C=C\CCNS(=O)(=O)CS/C(O)=C\C)=C/C=C)n2ncc(Br)c2n1.
What is the InChIKey of N-[(3Z,5E)-5-[3-bromo-5-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]octa-3,5,7-trienyl]-1-[(Z)-1-hydroxyprop-1-enyl]sulfanylmethanesulfonamide?
The InChIKey is WBZOHVKEAQABPY-VHXZAIBMSA-N. The full InChI is InChI=1S/C26H31BrN4O3S2/c1-6-9-14-21(19(4)5)23-16-24(31-26(30-23)22(27)17-28-31)20(12-7-2)13-10-11-15-29-36(33,34)18-35-25(32)8-3/h6-10,12-14,16-17,29,32H,1-2,11,15,18H2,3-5H3/b13-10-,14-9-,20-12+,25-8-.
What are the key properties of N-[(3Z,5E)-5-[3-bromo-5-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]octa-3,5,7-trienyl]-1-[(Z)-1-hydroxyprop-1-enyl]sulfanylmethanesulfonamide?
N-[(3Z,5E)-5-[3-bromo-5-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]octa-3,5,7-trienyl]-1-[(Z)-1-hydroxyprop-1-enyl]sulfanylmethanesulfonamide has a molecular weight of 591.60 g/mol, XLogP of 6.57, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z,5E)-5-[3-bromo-5-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]octa-3,5,7-trienyl]-1-[(Z)-1-hydroxyprop-1-enyl]sulfanylmethanesulfonamide is sourced from PubChem (CID 143090063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).