[1-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]piperidin-4-yl]-(4-methoxyphenyl)methanone

C23H25FN6O2 — CID 33215327

IUPAC[1-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]piperidin-4-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)C2CCN(Cc3nc(N)nc(Nc4ccc(F)cc4)n3)CC2)cc1
InChIInChI=1S/C23H25FN6O2/c1-32-19-8-2-15(3-9-19)21(31)16-10-12-30(13-11-16)14-20-27-22(25)29-23(28-20)26-18-6-4-17(24)5-7-18/h2-9,16H,10-14H2,1H3,(H3,25,26,27,28,29)
InChIKeyAFFBJCCQTPGORM-UHFFFAOYSA-N
MW436.49 g/mol
LogP3.44
Rot. Bonds7

About [1-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]piperidin-4-yl]-(4-methoxyphenyl)methanone

[1-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]piperidin-4-yl]-(4-methoxyphenyl)methanone (PubChem CID 33215327) has the molecular formula C23H25FN6O2 and a molecular weight of 436.49 g/mol. Its IUPAC name is [1-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]piperidin-4-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[1-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]piperidin-4-yl]-(4-methoxyphenyl)methanone
PubChem CID33215327
Molecular FormulaC23H25FN6O2
Molecular Weight436.49 g/mol
Exact Mass436.20
IUPAC Name[1-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]piperidin-4-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)C2CCN(Cc3nc(N)nc(Nc4ccc(F)cc4)n3)CC2)cc1
InChIInChI=1S/C23H25FN6O2/c1-32-19-8-2-15(3-9-19)21(31)16-10-12-30(13-11-16)14-20-27-22(25)29-23(28-20)26-18-6-4-17(24)5-7-18/h2-9,16H,10-14H2,1H3,(H3,25,26,27,28,29)
InChIKeyAFFBJCCQTPGORM-UHFFFAOYSA-N
XLogP3.44
TPSA106.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]piperidin-4-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [1-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]piperidin-4-yl]-(4-methoxyphenyl)methanone (CID 33215327) is [1-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]piperidin-4-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [1-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]piperidin-4-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [1-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]piperidin-4-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)C2CCN(Cc3nc(N)nc(Nc4ccc(F)cc4)n3)CC2)cc1.
What is the InChIKey of [1-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]piperidin-4-yl]-(4-methoxyphenyl)methanone?
The InChIKey is AFFBJCCQTPGORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O2/c1-32-19-8-2-15(3-9-19)21(31)16-10-12-30(13-11-16)14-20-27-22(25)29-23(28-20)26-18-6-4-17(24)5-7-18/h2-9,16H,10-14H2,1H3,(H3,25,26,27,28,29).
What are the key properties of [1-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]piperidin-4-yl]-(4-methoxyphenyl)methanone?
[1-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]piperidin-4-yl]-(4-methoxyphenyl)methanone has a molecular weight of 436.49 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]piperidin-4-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 33215327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).