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

C25H27FN6O3S — CID 172676433

IUPACN-[3-[[4-[1-ethyl-3-(3-methoxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-fluorobenzenesulfonamide
SMILESCCn1cc(-c2ccnc(NCCCNS(=O)(=O)c3ccc(F)cc3)n2)c(-c2cccc(OC)c2)n1
InChIInChI=1S/C25H27FN6O3S/c1-3-32-17-22(24(31-32)18-6-4-7-20(16-18)35-2)23-12-15-28-25(30-23)27-13-5-14-29-36(33,34)21-10-8-19(26)9-11-21/h4,6-12,15-17,29H,3,5,13-14H2,1-2H3,(H,27,28,30)
InChIKeyDFYFJGYKWASMMM-UHFFFAOYSA-N
MW510.60 g/mol
LogP3.96
Rot. Bonds11

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

N-[3-[[4-[1-ethyl-3-(3-methoxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-fluorobenzenesulfonamide (PubChem CID 172676433) has the molecular formula C25H27FN6O3S and a molecular weight of 510.60 g/mol. Its IUPAC name is N-[3-[[4-[1-ethyl-3-(3-methoxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[[4-[1-ethyl-3-(3-methoxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-fluorobenzenesulfonamide
PubChem CID172676433
Molecular FormulaC25H27FN6O3S
Molecular Weight510.60 g/mol
Exact Mass510.18
IUPAC NameN-[3-[[4-[1-ethyl-3-(3-methoxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-fluorobenzenesulfonamide
SMILESCCn1cc(-c2ccnc(NCCCNS(=O)(=O)c3ccc(F)cc3)n2)c(-c2cccc(OC)c2)n1
InChIInChI=1S/C25H27FN6O3S/c1-3-32-17-22(24(31-32)18-6-4-7-20(16-18)35-2)23-12-15-28-25(30-23)27-13-5-14-29-36(33,34)21-10-8-19(26)9-11-21/h4,6-12,15-17,29H,3,5,13-14H2,1-2H3,(H,27,28,30)
InChIKeyDFYFJGYKWASMMM-UHFFFAOYSA-N
XLogP3.96
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 53.96
H-Bond Donors ≤ 52
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-methoxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[3-[[4-[1-ethyl-3-(3-methoxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-fluorobenzenesulfonamide (CID 172676433) is N-[3-[[4-[1-ethyl-3-(3-methoxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[[4-[1-ethyl-3-(3-methoxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-[[4-[1-ethyl-3-(3-methoxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-fluorobenzenesulfonamide is CCn1cc(-c2ccnc(NCCCNS(=O)(=O)c3ccc(F)cc3)n2)c(-c2cccc(OC)c2)n1.
What is the InChIKey of N-[3-[[4-[1-ethyl-3-(3-methoxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-fluorobenzenesulfonamide?
The InChIKey is DFYFJGYKWASMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O3S/c1-3-32-17-22(24(31-32)18-6-4-7-20(16-18)35-2)23-12-15-28-25(30-23)27-13-5-14-29-36(33,34)21-10-8-19(26)9-11-21/h4,6-12,15-17,29H,3,5,13-14H2,1-2H3,(H,27,28,30).
What are the key properties of N-[3-[[4-[1-ethyl-3-(3-methoxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-fluorobenzenesulfonamide?
N-[3-[[4-[1-ethyl-3-(3-methoxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-fluorobenzenesulfonamide has a molecular weight of 510.60 g/mol, XLogP of 3.96, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[1-ethyl-3-(3-methoxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 172676433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).