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

C22H24N6O2 — CID 18584639

IUPAC1-[3-[[4-(3-methoxyanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone
SMILESCOc1cccc(Nc2nc(Nc3cccc(C(C)=O)c3)nc(N3CCCC3)n2)c1
InChIInChI=1S/C22H24N6O2/c1-15(29)16-7-5-8-17(13-16)23-20-25-21(24-18-9-6-10-19(14-18)30-2)27-22(26-20)28-11-3-4-12-28/h5-10,13-14H,3-4,11-12H2,1-2H3,(H2,23,24,25,26,27)
InChIKeyVVUVYSRKNGGSOB-UHFFFAOYSA-N
MW404.47 g/mol
LogP4.17
Rot. Bonds7

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

1-[3-[[4-(3-methoxyanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone (PubChem CID 18584639) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 1-[3-[[4-(3-methoxyanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[4-(3-methoxyanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone
PubChem CID18584639
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Name1-[3-[[4-(3-methoxyanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone
SMILESCOc1cccc(Nc2nc(Nc3cccc(C(C)=O)c3)nc(N3CCCC3)n2)c1
InChIInChI=1S/C22H24N6O2/c1-15(29)16-7-5-8-17(13-16)23-20-25-21(24-18-9-6-10-19(14-18)30-2)27-22(26-20)28-11-3-4-12-28/h5-10,13-14H,3-4,11-12H2,1-2H3,(H2,23,24,25,26,27)
InChIKeyVVUVYSRKNGGSOB-UHFFFAOYSA-N
XLogP4.17
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(3-methoxyanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[3-[[4-(3-methoxyanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone (CID 18584639) is 1-[3-[[4-(3-methoxyanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[4-(3-methoxyanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[[4-(3-methoxyanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone is COc1cccc(Nc2nc(Nc3cccc(C(C)=O)c3)nc(N3CCCC3)n2)c1.
What is the InChIKey of 1-[3-[[4-(3-methoxyanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone?
The InChIKey is VVUVYSRKNGGSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-15(29)16-7-5-8-17(13-16)23-20-25-21(24-18-9-6-10-19(14-18)30-2)27-22(26-20)28-11-3-4-12-28/h5-10,13-14H,3-4,11-12H2,1-2H3,(H2,23,24,25,26,27).
What are the key properties of 1-[3-[[4-(3-methoxyanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone?
1-[3-[[4-(3-methoxyanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone has a molecular weight of 404.47 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-(3-methoxyanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone is sourced from PubChem (CID 18584639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).