N-[3-[[4-[1-ethyl-3-(3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-fluorobenzenesulfonamide

C24H25FN6O3S — CID 172676421

IUPACN-[3-[[4-[1-ethyl-3-(3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-fluorobenzenesulfonamide
SMILESCCn1cc(-c2ccnc(NCCCNS(=O)(=O)c3ccc(F)cc3)n2)c(-c2cccc(O)c2)n1
InChIInChI=1S/C24H25FN6O3S/c1-2-31-16-21(23(30-31)17-5-3-6-19(32)15-17)22-11-14-27-24(29-22)26-12-4-13-28-35(33,34)20-9-7-18(25)8-10-20/h3,5-11,14-16,28,32H,2,4,12-13H2,1H3,(H,26,27,29)
InChIKeyZREFNVWJXAMWHY-UHFFFAOYSA-N
MW496.57 g/mol
LogP3.65
Rot. Bonds10

About N-[3-[[4-[1-ethyl-3-(3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-fluorobenzenesulfonamide

N-[3-[[4-[1-ethyl-3-(3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-fluorobenzenesulfonamide (PubChem CID 172676421) has the molecular formula C24H25FN6O3S and a molecular weight of 496.57 g/mol. Its IUPAC name is N-[3-[[4-[1-ethyl-3-(3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[[4-[1-ethyl-3-(3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-fluorobenzenesulfonamide
PubChem CID172676421
Molecular FormulaC24H25FN6O3S
Molecular Weight496.57 g/mol
Exact Mass496.17
IUPAC NameN-[3-[[4-[1-ethyl-3-(3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-fluorobenzenesulfonamide
SMILESCCn1cc(-c2ccnc(NCCCNS(=O)(=O)c3ccc(F)cc3)n2)c(-c2cccc(O)c2)n1
InChIInChI=1S/C24H25FN6O3S/c1-2-31-16-21(23(30-31)17-5-3-6-19(32)15-17)22-11-14-27-24(29-22)26-12-4-13-28-35(33,34)20-9-7-18(25)8-10-20/h3,5-11,14-16,28,32H,2,4,12-13H2,1H3,(H,26,27,29)
InChIKeyZREFNVWJXAMWHY-UHFFFAOYSA-N
XLogP3.65
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[1-ethyl-3-(3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[3-[[4-[1-ethyl-3-(3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-fluorobenzenesulfonamide (CID 172676421) is N-[3-[[4-[1-ethyl-3-(3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[[4-[1-ethyl-3-(3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-[[4-[1-ethyl-3-(3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-fluorobenzenesulfonamide is CCn1cc(-c2ccnc(NCCCNS(=O)(=O)c3ccc(F)cc3)n2)c(-c2cccc(O)c2)n1.
What is the InChIKey of N-[3-[[4-[1-ethyl-3-(3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-fluorobenzenesulfonamide?
The InChIKey is ZREFNVWJXAMWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O3S/c1-2-31-16-21(23(30-31)17-5-3-6-19(32)15-17)22-11-14-27-24(29-22)26-12-4-13-28-35(33,34)20-9-7-18(25)8-10-20/h3,5-11,14-16,28,32H,2,4,12-13H2,1H3,(H,26,27,29).
What are the key properties of N-[3-[[4-[1-ethyl-3-(3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-fluorobenzenesulfonamide?
N-[3-[[4-[1-ethyl-3-(3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-fluorobenzenesulfonamide has a molecular weight of 496.57 g/mol, XLogP of 3.65, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[1-ethyl-3-(3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 172676421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).