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

C24H24F3N5O3 — CID 69171280

IUPAC2-[5-[(2S)-2-aminobutoxy]-3-pyridinyl]-9-methoxy-8-(2,2,2-trifluoroethoxy)benzo[f][2,7]naphthyridin-4-amine
SMILESCC[C@H](N)COc1cncc(-c2cc3c(cnc4cc(OCC(F)(F)F)c(OC)cc43)c(N)n2)c1
InChIInChI=1S/C24H24F3N5O3/c1-3-14(28)11-34-15-4-13(8-30-9-15)19-5-16-17-6-21(33-2)22(35-12-24(25,26)27)7-20(17)31-10-18(16)23(29)32-19/h4-10,14H,3,11-12,28H2,1-2H3,(H2,29,32)/t14-/m0/s1
InChIKeyMJXNEIHSJCDNSB-AWEZNQCLSA-N
MW487.48 g/mol
LogP4.49
Rot. Bonds8

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

2-[5-[(2S)-2-aminobutoxy]-3-pyridinyl]-9-methoxy-8-(2,2,2-trifluoroethoxy)benzo[f][2,7]naphthyridin-4-amine (PubChem CID 69171280) has the molecular formula C24H24F3N5O3 and a molecular weight of 487.48 g/mol. Its IUPAC name is 2-[5-[(2S)-2-aminobutoxy]-3-pyridinyl]-9-methoxy-8-(2,2,2-trifluoroethoxy)benzo[f][2,7]naphthyridin-4-amine.

Molecular Properties

Compound Name2-[5-[(2S)-2-aminobutoxy]-3-pyridinyl]-9-methoxy-8-(2,2,2-trifluoroethoxy)benzo[f][2,7]naphthyridin-4-amine
PubChem CID69171280
Molecular FormulaC24H24F3N5O3
Molecular Weight487.48 g/mol
Exact Mass487.18
IUPAC Name2-[5-[(2S)-2-aminobutoxy]-3-pyridinyl]-9-methoxy-8-(2,2,2-trifluoroethoxy)benzo[f][2,7]naphthyridin-4-amine
SMILESCC[C@H](N)COc1cncc(-c2cc3c(cnc4cc(OCC(F)(F)F)c(OC)cc43)c(N)n2)c1
InChIInChI=1S/C24H24F3N5O3/c1-3-14(28)11-34-15-4-13(8-30-9-15)19-5-16-17-6-21(33-2)22(35-12-24(25,26)27)7-20(17)31-10-18(16)23(29)32-19/h4-10,14H,3,11-12,28H2,1-2H3,(H2,29,32)/t14-/m0/s1
InChIKeyMJXNEIHSJCDNSB-AWEZNQCLSA-N
XLogP4.49
TPSA118.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 54.49
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-[(2S)-2-aminobutoxy]-3-pyridinyl]-9-methoxy-8-(2,2,2-trifluoroethoxy)benzo[f][2,7]naphthyridin-4-amine?
The IUPAC name of 2-[5-[(2S)-2-aminobutoxy]-3-pyridinyl]-9-methoxy-8-(2,2,2-trifluoroethoxy)benzo[f][2,7]naphthyridin-4-amine (CID 69171280) is 2-[5-[(2S)-2-aminobutoxy]-3-pyridinyl]-9-methoxy-8-(2,2,2-trifluoroethoxy)benzo[f][2,7]naphthyridin-4-amine.
What is the SMILES notation for 2-[5-[(2S)-2-aminobutoxy]-3-pyridinyl]-9-methoxy-8-(2,2,2-trifluoroethoxy)benzo[f][2,7]naphthyridin-4-amine?
The canonical SMILES for 2-[5-[(2S)-2-aminobutoxy]-3-pyridinyl]-9-methoxy-8-(2,2,2-trifluoroethoxy)benzo[f][2,7]naphthyridin-4-amine is CC[C@H](N)COc1cncc(-c2cc3c(cnc4cc(OCC(F)(F)F)c(OC)cc43)c(N)n2)c1.
What is the InChIKey of 2-[5-[(2S)-2-aminobutoxy]-3-pyridinyl]-9-methoxy-8-(2,2,2-trifluoroethoxy)benzo[f][2,7]naphthyridin-4-amine?
The InChIKey is MJXNEIHSJCDNSB-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H24F3N5O3/c1-3-14(28)11-34-15-4-13(8-30-9-15)19-5-16-17-6-21(33-2)22(35-12-24(25,26)27)7-20(17)31-10-18(16)23(29)32-19/h4-10,14H,3,11-12,28H2,1-2H3,(H2,29,32)/t14-/m0/s1.
What are the key properties of 2-[5-[(2S)-2-aminobutoxy]-3-pyridinyl]-9-methoxy-8-(2,2,2-trifluoroethoxy)benzo[f][2,7]naphthyridin-4-amine?
2-[5-[(2S)-2-aminobutoxy]-3-pyridinyl]-9-methoxy-8-(2,2,2-trifluoroethoxy)benzo[f][2,7]naphthyridin-4-amine has a molecular weight of 487.48 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2S)-2-aminobutoxy]-3-pyridinyl]-9-methoxy-8-(2,2,2-trifluoroethoxy)benzo[f][2,7]naphthyridin-4-amine is sourced from PubChem (CID 69171280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).