6-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-2-N,4-N-bis(but-2-enyl)-1,3,5-triazine-2,4-diamine

C24H31N7O — CID 3071367

IUPAC6-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-2-N,4-N-bis(but-2-enyl)-1,3,5-triazine-2,4-diamine
SMILESCC=CCNc1nc(NCC=CC)nc(N2CCN(Cc3cc4ccccc4o3)CC2)n1
InChIInChI=1S/C24H31N7O/c1-3-5-11-25-22-27-23(26-12-6-4-2)29-24(28-22)31-15-13-30(14-16-31)18-20-17-19-9-7-8-10-21(19)32-20/h3-10,17H,11-16,18H2,1-2H3,(H2,25,26,27,28,29)
InChIKeyMYSRMFBLSTVQJP-UHFFFAOYSA-N
MW433.56 g/mol
LogP3.92
Rot. Bonds9

About 6-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-2-N,4-N-bis(but-2-enyl)-1,3,5-triazine-2,4-diamine

6-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-2-N,4-N-bis(but-2-enyl)-1,3,5-triazine-2,4-diamine (PubChem CID 3071367) has the molecular formula C24H31N7O and a molecular weight of 433.56 g/mol. Its IUPAC name is 6-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-2-N,4-N-bis(but-2-enyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-2-N,4-N-bis(but-2-enyl)-1,3,5-triazine-2,4-diamine
PubChem CID3071367
Molecular FormulaC24H31N7O
Molecular Weight433.56 g/mol
Exact Mass433.26
IUPAC Name6-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-2-N,4-N-bis(but-2-enyl)-1,3,5-triazine-2,4-diamine
SMILESCC=CCNc1nc(NCC=CC)nc(N2CCN(Cc3cc4ccccc4o3)CC2)n1
InChIInChI=1S/C24H31N7O/c1-3-5-11-25-22-27-23(26-12-6-4-2)29-24(28-22)31-15-13-30(14-16-31)18-20-17-19-9-7-8-10-21(19)32-20/h3-10,17H,11-16,18H2,1-2H3,(H2,25,26,27,28,29)
InChIKeyMYSRMFBLSTVQJP-UHFFFAOYSA-N
XLogP3.92
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-2-N,4-N-bis(but-2-enyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-2-N,4-N-bis(but-2-enyl)-1,3,5-triazine-2,4-diamine (CID 3071367) is 6-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-2-N,4-N-bis(but-2-enyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-2-N,4-N-bis(but-2-enyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-2-N,4-N-bis(but-2-enyl)-1,3,5-triazine-2,4-diamine is CC=CCNc1nc(NCC=CC)nc(N2CCN(Cc3cc4ccccc4o3)CC2)n1.
What is the InChIKey of 6-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-2-N,4-N-bis(but-2-enyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is MYSRMFBLSTVQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O/c1-3-5-11-25-22-27-23(26-12-6-4-2)29-24(28-22)31-15-13-30(14-16-31)18-20-17-19-9-7-8-10-21(19)32-20/h3-10,17H,11-16,18H2,1-2H3,(H2,25,26,27,28,29).
What are the key properties of 6-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-2-N,4-N-bis(but-2-enyl)-1,3,5-triazine-2,4-diamine?
6-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-2-N,4-N-bis(but-2-enyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 433.56 g/mol, XLogP of 3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-2-N,4-N-bis(but-2-enyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 3071367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).