N-[3-[[3-bromo-5-[(2Z,6Z)-8-hydroxynona-2,6,8-trienyl]-4,5-dihydropyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N,2,7-trimethylcyclohepta-1,3,6-triene-1-sulfonamide;butane

C32H48BrN5O3S — CID 143089896

IUPACN-[3-[[3-bromo-5-[(2Z,6Z)-8-hydroxynona-2,6,8-trienyl]-4,5-dihydropyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N,2,7-trimethylcyclohepta-1,3,6-triene-1-sulfonamide;butane
SMILESC=C(O)/C=C\CC/C=C\CC1C=C(NCCCN(C)S(=O)(=O)C2=C(C)C=CCC=C2C)n2ncc(Br)c2N1.CCCC
InChIInChI=1S/C28H38BrN5O3S.C4H10/c1-21-13-10-11-14-22(2)27(21)38(36,37)33(4)18-12-17-30-26-19-24(32-28-25(29)20-31-34(26)28)16-9-7-5-6-8-15-23(3)35;1-3-4-2/h7-10,13-15,19-20,24,30,32,35H,3,5-6,11-12,16-18H2,1-2,4H3;3-4H2,1-2H3/b9-7-,15-8-;
InChIKeyOUUXUCLOUXLMFP-ZVAAPNIVSA-N
MW662.74 g/mol
LogP7.82
Rot. Bonds14

About N-[3-[[3-bromo-5-[(2Z,6Z)-8-hydroxynona-2,6,8-trienyl]-4,5-dihydropyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N,2,7-trimethylcyclohepta-1,3,6-triene-1-sulfonamide;butane

N-[3-[[3-bromo-5-[(2Z,6Z)-8-hydroxynona-2,6,8-trienyl]-4,5-dihydropyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N,2,7-trimethylcyclohepta-1,3,6-triene-1-sulfonamide;butane (PubChem CID 143089896) has the molecular formula C32H48BrN5O3S and a molecular weight of 662.74 g/mol. Its IUPAC name is N-[3-[[3-bromo-5-[(2Z,6Z)-8-hydroxynona-2,6,8-trienyl]-4,5-dihydropyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N,2,7-trimethylcyclohepta-1,3,6-triene-1-sulfonamide;butane.

Molecular Properties

Compound NameN-[3-[[3-bromo-5-[(2Z,6Z)-8-hydroxynona-2,6,8-trienyl]-4,5-dihydropyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N,2,7-trimethylcyclohepta-1,3,6-triene-1-sulfonamide;butane
PubChem CID143089896
Molecular FormulaC32H48BrN5O3S
Molecular Weight662.74 g/mol
Exact Mass661.27
IUPAC NameN-[3-[[3-bromo-5-[(2Z,6Z)-8-hydroxynona-2,6,8-trienyl]-4,5-dihydropyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N,2,7-trimethylcyclohepta-1,3,6-triene-1-sulfonamide;butane
SMILESC=C(O)/C=C\CC/C=C\CC1C=C(NCCCN(C)S(=O)(=O)C2=C(C)C=CCC=C2C)n2ncc(Br)c2N1.CCCC
InChIInChI=1S/C28H38BrN5O3S.C4H10/c1-21-13-10-11-14-22(2)27(21)38(36,37)33(4)18-12-17-30-26-19-24(32-28-25(29)20-31-34(26)28)16-9-7-5-6-8-15-23(3)35;1-3-4-2/h7-10,13-15,19-20,24,30,32,35H,3,5-6,11-12,16-18H2,1-2,4H3;3-4H2,1-2H3/b9-7-,15-8-;
InChIKeyOUUXUCLOUXLMFP-ZVAAPNIVSA-N
XLogP7.82
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.74
LogP ≤ 57.82
H-Bond Donors ≤ 53
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[3-[[3-bromo-5-[(2Z,6Z)-8-hydroxynona-2,6,8-trienyl]-4,5-dihydropyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N,2,7-trimethylcyclohepta-1,3,6-triene-1-sulfonamide;butane with MolForge

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Related Compounds

N-[3-[[3-bromo-5-[(2Z,6Z)-8-hydroxynona-2,6,8-trienyl]-4,5-dihydropyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N,2,7-trimethylcyclohepta-1,3,6-triene-1-sulfonamide
CID 143089897

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-bromo-5-[(2Z,6Z)-8-hydroxynona-2,6,8-trienyl]-4,5-dihydropyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N,2,7-trimethylcyclohepta-1,3,6-triene-1-sulfonamide;butane?
The IUPAC name of N-[3-[[3-bromo-5-[(2Z,6Z)-8-hydroxynona-2,6,8-trienyl]-4,5-dihydropyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N,2,7-trimethylcyclohepta-1,3,6-triene-1-sulfonamide;butane (CID 143089896) is N-[3-[[3-bromo-5-[(2Z,6Z)-8-hydroxynona-2,6,8-trienyl]-4,5-dihydropyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N,2,7-trimethylcyclohepta-1,3,6-triene-1-sulfonamide;butane.
What is the SMILES notation for N-[3-[[3-bromo-5-[(2Z,6Z)-8-hydroxynona-2,6,8-trienyl]-4,5-dihydropyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N,2,7-trimethylcyclohepta-1,3,6-triene-1-sulfonamide;butane?
The canonical SMILES for N-[3-[[3-bromo-5-[(2Z,6Z)-8-hydroxynona-2,6,8-trienyl]-4,5-dihydropyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N,2,7-trimethylcyclohepta-1,3,6-triene-1-sulfonamide;butane is C=C(O)/C=C\CC/C=C\CC1C=C(NCCCN(C)S(=O)(=O)C2=C(C)C=CCC=C2C)n2ncc(Br)c2N1.CCCC.
What is the InChIKey of N-[3-[[3-bromo-5-[(2Z,6Z)-8-hydroxynona-2,6,8-trienyl]-4,5-dihydropyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N,2,7-trimethylcyclohepta-1,3,6-triene-1-sulfonamide;butane?
The InChIKey is OUUXUCLOUXLMFP-ZVAAPNIVSA-N. The full InChI is InChI=1S/C28H38BrN5O3S.C4H10/c1-21-13-10-11-14-22(2)27(21)38(36,37)33(4)18-12-17-30-26-19-24(32-28-25(29)20-31-34(26)28)16-9-7-5-6-8-15-23(3)35;1-3-4-2/h7-10,13-15,19-20,24,30,32,35H,3,5-6,11-12,16-18H2,1-2,4H3;3-4H2,1-2H3/b9-7-,15-8-;.
What are the key properties of N-[3-[[3-bromo-5-[(2Z,6Z)-8-hydroxynona-2,6,8-trienyl]-4,5-dihydropyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N,2,7-trimethylcyclohepta-1,3,6-triene-1-sulfonamide;butane?
N-[3-[[3-bromo-5-[(2Z,6Z)-8-hydroxynona-2,6,8-trienyl]-4,5-dihydropyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N,2,7-trimethylcyclohepta-1,3,6-triene-1-sulfonamide;butane has a molecular weight of 662.74 g/mol, XLogP of 7.82, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-bromo-5-[(2Z,6Z)-8-hydroxynona-2,6,8-trienyl]-4,5-dihydropyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N,2,7-trimethylcyclohepta-1,3,6-triene-1-sulfonamide;butane is sourced from PubChem (CID 143089896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).