1-(4-fluorophenyl)-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide

C17H18FN5O2S — CID 122308318

IUPAC1-(4-fluorophenyl)-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide
SMILESO=S(=O)(Cc1ccc(F)cc1)NCCNc1cc(-n2cccc2)ncn1
InChIInChI=1S/C17H18FN5O2S/c18-15-5-3-14(4-6-15)12-26(24,25)22-8-7-19-16-11-17(21-13-20-16)23-9-1-2-10-23/h1-6,9-11,13,22H,7-8,12H2,(H,19,20,21)
InChIKeyNBZMFPJLZZERFZ-UHFFFAOYSA-N
MW375.43 g/mol
LogP1.94
Rot. Bonds8

About 1-(4-fluorophenyl)-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide

1-(4-fluorophenyl)-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide (PubChem CID 122308318) has the molecular formula C17H18FN5O2S and a molecular weight of 375.43 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide
PubChem CID122308318
Molecular FormulaC17H18FN5O2S
Molecular Weight375.43 g/mol
Exact Mass375.12
IUPAC Name1-(4-fluorophenyl)-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide
SMILESO=S(=O)(Cc1ccc(F)cc1)NCCNc1cc(-n2cccc2)ncn1
InChIInChI=1S/C17H18FN5O2S/c18-15-5-3-14(4-6-15)12-26(24,25)22-8-7-19-16-11-17(21-13-20-16)23-9-1-2-10-23/h1-6,9-11,13,22H,7-8,12H2,(H,19,20,21)
InChIKeyNBZMFPJLZZERFZ-UHFFFAOYSA-N
XLogP1.94
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]methanesulfonamide
CID 122307552
1-(3-fluorophenyl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide
CID 122308729
N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]quinoline-8-sulfonamide
CID 122308122
4-nitro-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122308396
5-chloro-2-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122308308
2,5-dimethoxy-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122308110
4-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-6-pyrrol-1-ylpyrimidine
CID 122342117
1-(2-fluorophenyl)-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide
CID 122327732
1-(3-methylphenyl)-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 122328463
1-(3-chlorophenyl)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 122291027
1-propan-2-yl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]imidazole-4-sulfonamide
CID 122308347
1-(2,5-difluorophenyl)-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 122328843

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide?
The IUPAC name of 1-(4-fluorophenyl)-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide (CID 122308318) is 1-(4-fluorophenyl)-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide is O=S(=O)(Cc1ccc(F)cc1)NCCNc1cc(-n2cccc2)ncn1.
What is the InChIKey of 1-(4-fluorophenyl)-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide?
The InChIKey is NBZMFPJLZZERFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5O2S/c18-15-5-3-14(4-6-15)12-26(24,25)22-8-7-19-16-11-17(21-13-20-16)23-9-1-2-10-23/h1-6,9-11,13,22H,7-8,12H2,(H,19,20,21).
What are the key properties of 1-(4-fluorophenyl)-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide?
1-(4-fluorophenyl)-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide has a molecular weight of 375.43 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide is sourced from PubChem (CID 122308318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).