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

C28H38BrN5O3S — CID 143089897

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
SMILESC=C(O)/C=C\CC/C=C\CC1C=C(NCCCN(C)S(=O)(=O)C2=C(C)C=CCC=C2C)n2ncc(Br)c2N1
InChIInChI=1S/C28H38BrN5O3S/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/h7-10,13-15,19-20,24,30,32,35H,3,5-6,11-12,16-18H2,1-2,4H3/b9-7-,15-8-
InChIKeySIPQXCLMJJBHLJ-UPNNYWQPSA-N
MW604.62 g/mol
LogP6.01
Rot. Bonds13

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

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 (PubChem CID 143089897) has the molecular formula C28H38BrN5O3S and a molecular weight of 604.62 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.

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
PubChem CID143089897
Molecular FormulaC28H38BrN5O3S
Molecular Weight604.62 g/mol
Exact Mass603.19
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
SMILESC=C(O)/C=C\CC/C=C\CC1C=C(NCCCN(C)S(=O)(=O)C2=C(C)C=CCC=C2C)n2ncc(Br)c2N1
InChIInChI=1S/C28H38BrN5O3S/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/h7-10,13-15,19-20,24,30,32,35H,3,5-6,11-12,16-18H2,1-2,4H3/b9-7-,15-8-
InChIKeySIPQXCLMJJBHLJ-UPNNYWQPSA-N
XLogP6.01
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.62
LogP ≤ 56.01
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 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;butane
CID 143089896
(2Z,4E,7Z)-8-[4-bromo-5-(methylideneamino)pyrazol-1-yl]-5-ethenyl-8-[[3-(methylamino)cyclohepta-2,4,6-trien-1-yl]methylamino]octa-2,4,7-trien-4-ol
CID 143089979

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?
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 (CID 143089897) 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.
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?
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 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.
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?
The InChIKey is SIPQXCLMJJBHLJ-UPNNYWQPSA-N. The full InChI is InChI=1S/C28H38BrN5O3S/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/h7-10,13-15,19-20,24,30,32,35H,3,5-6,11-12,16-18H2,1-2,4H3/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?
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 has a molecular weight of 604.62 g/mol, XLogP of 6.01, 13 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 is sourced from PubChem (CID 143089897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).