2-[5-[(2S)-2-aminobutoxy]-3-pyridinyl]-9-methoxy-8-(2-methoxyethoxy)benzo[f][2,7]naphthyridin-4-amine

C25H29N5O4 — CID 69171285

IUPAC2-[5-[(2S)-2-aminobutoxy]-3-pyridinyl]-9-methoxy-8-(2-methoxyethoxy)benzo[f][2,7]naphthyridin-4-amine
SMILESCC[C@H](N)COc1cncc(-c2cc3c(cnc4cc(OCCOC)c(OC)cc43)c(N)n2)c1
InChIInChI=1S/C25H29N5O4/c1-4-16(26)14-34-17-7-15(11-28-12-17)21-8-18-19-9-23(32-3)24(33-6-5-31-2)10-22(19)29-13-20(18)25(27)30-21/h7-13,16H,4-6,14,26H2,1-3H3,(H2,27,30)/t16-/m0/s1
InChIKeyNGZRZRVFUBJJSK-INIZCTEOSA-N
MW463.54 g/mol
LogP3.58
Rot. Bonds10

About 2-[5-[(2S)-2-aminobutoxy]-3-pyridinyl]-9-methoxy-8-(2-methoxyethoxy)benzo[f][2,7]naphthyridin-4-amine

2-[5-[(2S)-2-aminobutoxy]-3-pyridinyl]-9-methoxy-8-(2-methoxyethoxy)benzo[f][2,7]naphthyridin-4-amine (PubChem CID 69171285) has the molecular formula C25H29N5O4 and a molecular weight of 463.54 g/mol. Its IUPAC name is 2-[5-[(2S)-2-aminobutoxy]-3-pyridinyl]-9-methoxy-8-(2-methoxyethoxy)benzo[f][2,7]naphthyridin-4-amine.

Molecular Properties

Compound Name2-[5-[(2S)-2-aminobutoxy]-3-pyridinyl]-9-methoxy-8-(2-methoxyethoxy)benzo[f][2,7]naphthyridin-4-amine
PubChem CID69171285
Molecular FormulaC25H29N5O4
Molecular Weight463.54 g/mol
Exact Mass463.22
IUPAC Name2-[5-[(2S)-2-aminobutoxy]-3-pyridinyl]-9-methoxy-8-(2-methoxyethoxy)benzo[f][2,7]naphthyridin-4-amine
SMILESCC[C@H](N)COc1cncc(-c2cc3c(cnc4cc(OCCOC)c(OC)cc43)c(N)n2)c1
InChIInChI=1S/C25H29N5O4/c1-4-16(26)14-34-17-7-15(11-28-12-17)21-8-18-19-9-23(32-3)24(33-6-5-31-2)10-22(19)29-13-20(18)25(27)30-21/h7-13,16H,4-6,14,26H2,1-3H3,(H2,27,30)/t16-/m0/s1
InChIKeyNGZRZRVFUBJJSK-INIZCTEOSA-N
XLogP3.58
TPSA127.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2S)-2-aminobutoxy]-3-pyridinyl]-9-methoxy-8-(2-methoxyethoxy)benzo[f][2,7]naphthyridin-4-amine?
The IUPAC name of 2-[5-[(2S)-2-aminobutoxy]-3-pyridinyl]-9-methoxy-8-(2-methoxyethoxy)benzo[f][2,7]naphthyridin-4-amine (CID 69171285) is 2-[5-[(2S)-2-aminobutoxy]-3-pyridinyl]-9-methoxy-8-(2-methoxyethoxy)benzo[f][2,7]naphthyridin-4-amine.
What is the SMILES notation for 2-[5-[(2S)-2-aminobutoxy]-3-pyridinyl]-9-methoxy-8-(2-methoxyethoxy)benzo[f][2,7]naphthyridin-4-amine?
The canonical SMILES for 2-[5-[(2S)-2-aminobutoxy]-3-pyridinyl]-9-methoxy-8-(2-methoxyethoxy)benzo[f][2,7]naphthyridin-4-amine is CC[C@H](N)COc1cncc(-c2cc3c(cnc4cc(OCCOC)c(OC)cc43)c(N)n2)c1.
What is the InChIKey of 2-[5-[(2S)-2-aminobutoxy]-3-pyridinyl]-9-methoxy-8-(2-methoxyethoxy)benzo[f][2,7]naphthyridin-4-amine?
The InChIKey is NGZRZRVFUBJJSK-INIZCTEOSA-N. The full InChI is InChI=1S/C25H29N5O4/c1-4-16(26)14-34-17-7-15(11-28-12-17)21-8-18-19-9-23(32-3)24(33-6-5-31-2)10-22(19)29-13-20(18)25(27)30-21/h7-13,16H,4-6,14,26H2,1-3H3,(H2,27,30)/t16-/m0/s1.
What are the key properties of 2-[5-[(2S)-2-aminobutoxy]-3-pyridinyl]-9-methoxy-8-(2-methoxyethoxy)benzo[f][2,7]naphthyridin-4-amine?
2-[5-[(2S)-2-aminobutoxy]-3-pyridinyl]-9-methoxy-8-(2-methoxyethoxy)benzo[f][2,7]naphthyridin-4-amine has a molecular weight of 463.54 g/mol, XLogP of 3.58, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2S)-2-aminobutoxy]-3-pyridinyl]-9-methoxy-8-(2-methoxyethoxy)benzo[f][2,7]naphthyridin-4-amine is sourced from PubChem (CID 69171285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).