1-[3-[[4-(4-fluoroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone

C21H21FN6O — CID 35024747

IUPAC1-[3-[[4-(4-fluoroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2nc(Nc3ccc(F)cc3)nc(N3CCCC3)n2)c1
InChIInChI=1S/C21H21FN6O/c1-14(29)15-5-4-6-18(13-15)24-20-25-19(23-17-9-7-16(22)8-10-17)26-21(27-20)28-11-2-3-12-28/h4-10,13H,2-3,11-12H2,1H3,(H2,23,24,25,26,27)
InChIKeyHQPSOHFRYDALQE-UHFFFAOYSA-N
MW392.44 g/mol
LogP4.30
Rot. Bonds6

About 1-[3-[[4-(4-fluoroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone

1-[3-[[4-(4-fluoroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone (PubChem CID 35024747) has the molecular formula C21H21FN6O and a molecular weight of 392.44 g/mol. Its IUPAC name is 1-[3-[[4-(4-fluoroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[4-(4-fluoroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone
PubChem CID35024747
Molecular FormulaC21H21FN6O
Molecular Weight392.44 g/mol
Exact Mass392.18
IUPAC Name1-[3-[[4-(4-fluoroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2nc(Nc3ccc(F)cc3)nc(N3CCCC3)n2)c1
InChIInChI=1S/C21H21FN6O/c1-14(29)15-5-4-6-18(13-15)24-20-25-19(23-17-9-7-16(22)8-10-17)26-21(27-20)28-11-2-3-12-28/h4-10,13H,2-3,11-12H2,1H3,(H2,23,24,25,26,27)
InChIKeyHQPSOHFRYDALQE-UHFFFAOYSA-N
XLogP4.30
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[3-[[4-(4-fluoroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone with MolForge

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Related Compounds

1-[3-[[4-(4-ethoxyanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone
CID 18580169
1-[3-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]ethanone
CID 112910099
2-N-(4-chlorophenyl)-4-N-(4-fluorophenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 18584715
2-N-(3,5-dimethylphenyl)-4-N-(3-fluorophenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 35024765
N-[4-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]phenyl]acetamide
CID 7192885
1-[4-[(4-methoxy-6-piperidin-1-yl-1,3,5-triazin-2-yl)amino]phenyl]ethanone
CID 58865645
2-N-(3-chlorophenyl)-4-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 18580323
N-[4-[N-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)amino]-C-methylcarbonimidoyl]phenyl]acetamide
CID 5180598
4-N-(4-fluorophenyl)-2-N-[(E)-(2-fluorophenyl)methylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 5334866
4-N-(4-fluorophenyl)-2-N-[(2-fluorophenyl)methylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 2852361
3-[[6-(4-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193456
2-N-(3-chlorophenyl)-4-N-methyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 80736345

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(4-fluoroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[3-[[4-(4-fluoroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone (CID 35024747) is 1-[3-[[4-(4-fluoroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[4-(4-fluoroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[[4-(4-fluoroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone is CC(=O)c1cccc(Nc2nc(Nc3ccc(F)cc3)nc(N3CCCC3)n2)c1.
What is the InChIKey of 1-[3-[[4-(4-fluoroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone?
The InChIKey is HQPSOHFRYDALQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O/c1-14(29)15-5-4-6-18(13-15)24-20-25-19(23-17-9-7-16(22)8-10-17)26-21(27-20)28-11-2-3-12-28/h4-10,13H,2-3,11-12H2,1H3,(H2,23,24,25,26,27).
What are the key properties of 1-[3-[[4-(4-fluoroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone?
1-[3-[[4-(4-fluoroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone has a molecular weight of 392.44 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-(4-fluoroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone is sourced from PubChem (CID 35024747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).