2-[5-(2-aminoethoxy)-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine

C21H21N5O3 — CID 46192856

IUPAC2-[5-(2-aminoethoxy)-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine
SMILESCOc1cc2ncc3c(N)nc(-c4cncc(OCCN)c4)cc3c2cc1OC
InChIInChI=1S/C21H21N5O3/c1-27-19-7-15-14-6-17(12-5-13(10-24-9-12)29-4-3-22)26-21(23)16(14)11-25-18(15)8-20(19)28-2/h5-11H,3-4,22H2,1-2H3,(H2,23,26)
InChIKeyKKXKMMGAGIUIAK-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.78
Rot. Bonds6

About 2-[5-(2-aminoethoxy)-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine

2-[5-(2-aminoethoxy)-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine (PubChem CID 46192856) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is 2-[5-(2-aminoethoxy)-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine.

Molecular Properties

Compound Name2-[5-(2-aminoethoxy)-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine
PubChem CID46192856
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name2-[5-(2-aminoethoxy)-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine
SMILESCOc1cc2ncc3c(N)nc(-c4cncc(OCCN)c4)cc3c2cc1OC
InChIInChI=1S/C21H21N5O3/c1-27-19-7-15-14-6-17(12-5-13(10-24-9-12)29-4-3-22)26-21(23)16(14)11-25-18(15)8-20(19)28-2/h5-11H,3-4,22H2,1-2H3,(H2,23,26)
InChIKeyKKXKMMGAGIUIAK-UHFFFAOYSA-N
XLogP2.78
TPSA118.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-aminoethoxy)-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine?
The IUPAC name of 2-[5-(2-aminoethoxy)-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine (CID 46192856) is 2-[5-(2-aminoethoxy)-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine.
What is the SMILES notation for 2-[5-(2-aminoethoxy)-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine?
The canonical SMILES for 2-[5-(2-aminoethoxy)-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine is COc1cc2ncc3c(N)nc(-c4cncc(OCCN)c4)cc3c2cc1OC.
What is the InChIKey of 2-[5-(2-aminoethoxy)-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine?
The InChIKey is KKXKMMGAGIUIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-27-19-7-15-14-6-17(12-5-13(10-24-9-12)29-4-3-22)26-21(23)16(14)11-25-18(15)8-20(19)28-2/h5-11H,3-4,22H2,1-2H3,(H2,23,26).
What are the key properties of 2-[5-(2-aminoethoxy)-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine?
2-[5-(2-aminoethoxy)-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine has a molecular weight of 391.43 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-aminoethoxy)-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine is sourced from PubChem (CID 46192856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).