8-[4-(4-ethylpiperazin-1-yl)but-1-ynyl]-2-imidazol-1-ylbenzo[f][2,7]naphthyridin-4-amine

C25H27N7 — CID 69189901

IUPAC8-[4-(4-ethylpiperazin-1-yl)but-1-ynyl]-2-imidazol-1-ylbenzo[f][2,7]naphthyridin-4-amine
SMILESCCN1CCN(CCC#Cc2ccc3c(c2)ncc2c(N)nc(-n4ccnc4)cc23)CC1
InChIInChI=1S/C25H27N7/c1-2-30-11-13-31(14-12-30)9-4-3-5-19-6-7-20-21-16-24(32-10-8-27-18-32)29-25(26)22(21)17-28-23(20)15-19/h6-8,10,15-18H,2,4,9,11-14H2,1H3,(H2,26,29)
InChIKeyYRSZREJNLKNKOZ-UHFFFAOYSA-N
MW425.54 g/mol
LogP2.93
Rot. Bonds4

About 8-[4-(4-ethylpiperazin-1-yl)but-1-ynyl]-2-imidazol-1-ylbenzo[f][2,7]naphthyridin-4-amine

8-[4-(4-ethylpiperazin-1-yl)but-1-ynyl]-2-imidazol-1-ylbenzo[f][2,7]naphthyridin-4-amine (PubChem CID 69189901) has the molecular formula C25H27N7 and a molecular weight of 425.54 g/mol. Its IUPAC name is 8-[4-(4-ethylpiperazin-1-yl)but-1-ynyl]-2-imidazol-1-ylbenzo[f][2,7]naphthyridin-4-amine.

Molecular Properties

Compound Name8-[4-(4-ethylpiperazin-1-yl)but-1-ynyl]-2-imidazol-1-ylbenzo[f][2,7]naphthyridin-4-amine
PubChem CID69189901
Molecular FormulaC25H27N7
Molecular Weight425.54 g/mol
Exact Mass425.23
IUPAC Name8-[4-(4-ethylpiperazin-1-yl)but-1-ynyl]-2-imidazol-1-ylbenzo[f][2,7]naphthyridin-4-amine
SMILESCCN1CCN(CCC#Cc2ccc3c(c2)ncc2c(N)nc(-n4ccnc4)cc23)CC1
InChIInChI=1S/C25H27N7/c1-2-30-11-13-31(14-12-30)9-4-3-5-19-6-7-20-21-16-24(32-10-8-27-18-32)29-25(26)22(21)17-28-23(20)15-19/h6-8,10,15-18H,2,4,9,11-14H2,1H3,(H2,26,29)
InChIKeyYRSZREJNLKNKOZ-UHFFFAOYSA-N
XLogP2.93
TPSA76.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(4-ethylpiperazin-1-yl)but-1-ynyl]-2-imidazol-1-ylbenzo[f][2,7]naphthyridin-4-amine?
The IUPAC name of 8-[4-(4-ethylpiperazin-1-yl)but-1-ynyl]-2-imidazol-1-ylbenzo[f][2,7]naphthyridin-4-amine (CID 69189901) is 8-[4-(4-ethylpiperazin-1-yl)but-1-ynyl]-2-imidazol-1-ylbenzo[f][2,7]naphthyridin-4-amine.
What is the SMILES notation for 8-[4-(4-ethylpiperazin-1-yl)but-1-ynyl]-2-imidazol-1-ylbenzo[f][2,7]naphthyridin-4-amine?
The canonical SMILES for 8-[4-(4-ethylpiperazin-1-yl)but-1-ynyl]-2-imidazol-1-ylbenzo[f][2,7]naphthyridin-4-amine is CCN1CCN(CCC#Cc2ccc3c(c2)ncc2c(N)nc(-n4ccnc4)cc23)CC1.
What is the InChIKey of 8-[4-(4-ethylpiperazin-1-yl)but-1-ynyl]-2-imidazol-1-ylbenzo[f][2,7]naphthyridin-4-amine?
The InChIKey is YRSZREJNLKNKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7/c1-2-30-11-13-31(14-12-30)9-4-3-5-19-6-7-20-21-16-24(32-10-8-27-18-32)29-25(26)22(21)17-28-23(20)15-19/h6-8,10,15-18H,2,4,9,11-14H2,1H3,(H2,26,29).
What are the key properties of 8-[4-(4-ethylpiperazin-1-yl)but-1-ynyl]-2-imidazol-1-ylbenzo[f][2,7]naphthyridin-4-amine?
8-[4-(4-ethylpiperazin-1-yl)but-1-ynyl]-2-imidazol-1-ylbenzo[f][2,7]naphthyridin-4-amine has a molecular weight of 425.54 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(4-ethylpiperazin-1-yl)but-1-ynyl]-2-imidazol-1-ylbenzo[f][2,7]naphthyridin-4-amine is sourced from PubChem (CID 69189901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).