[4-[[4-amino-6-(3-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone

C19H20ClN7O2 — CID 1494727

IUPAC[4-[[4-amino-6-(3-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESNc1nc(CN2CCN(C(=O)c3ccco3)CC2)nc(Nc2cccc(Cl)c2)n1
InChIInChI=1S/C19H20ClN7O2/c20-13-3-1-4-14(11-13)22-19-24-16(23-18(21)25-19)12-26-6-8-27(9-7-26)17(28)15-5-2-10-29-15/h1-5,10-11H,6-9,12H2,(H3,21,22,23,24,25)
InChIKeyAUVGTRZWDNHQCT-UHFFFAOYSA-N
MW413.87 g/mol
LogP2.40
Rot. Bonds5

About [4-[[4-amino-6-(3-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone

[4-[[4-amino-6-(3-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 1494727) has the molecular formula C19H20ClN7O2 and a molecular weight of 413.87 g/mol. Its IUPAC name is [4-[[4-amino-6-(3-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[[4-amino-6-(3-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone
PubChem CID1494727
Molecular FormulaC19H20ClN7O2
Molecular Weight413.87 g/mol
Exact Mass413.14
IUPAC Name[4-[[4-amino-6-(3-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESNc1nc(CN2CCN(C(=O)c3ccco3)CC2)nc(Nc2cccc(Cl)c2)n1
InChIInChI=1S/C19H20ClN7O2/c20-13-3-1-4-14(11-13)22-19-24-16(23-18(21)25-19)12-26-6-8-27(9-7-26)17(28)15-5-2-10-29-15/h1-5,10-11H,6-9,12H2,(H3,21,22,23,24,25)
InChIKeyAUVGTRZWDNHQCT-UHFFFAOYSA-N
XLogP2.40
TPSA113.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.87
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-amino-6-(3-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-[[4-amino-6-(3-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone (CID 1494727) is [4-[[4-amino-6-(3-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[[4-amino-6-(3-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[[4-amino-6-(3-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone is Nc1nc(CN2CCN(C(=O)c3ccco3)CC2)nc(Nc2cccc(Cl)c2)n1.
What is the InChIKey of [4-[[4-amino-6-(3-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is AUVGTRZWDNHQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN7O2/c20-13-3-1-4-14(11-13)22-19-24-16(23-18(21)25-19)12-26-6-8-27(9-7-26)17(28)15-5-2-10-29-15/h1-5,10-11H,6-9,12H2,(H3,21,22,23,24,25).
What are the key properties of [4-[[4-amino-6-(3-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone?
[4-[[4-amino-6-(3-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 413.87 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-amino-6-(3-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 1494727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).