6-fluoro-2-N-[6-fluoro-3-[[(2S)-1-methylazetidin-2-yl]methoxy]-2-pyridinyl]-3-[[(2R)-1-methylazetidin-2-yl]methoxy]pyridine-2,4-diamine

C20H26F2N6O2 — CID 70081982

IUPAC6-fluoro-2-N-[6-fluoro-3-[[(2S)-1-methylazetidin-2-yl]methoxy]-2-pyridinyl]-3-[[(2R)-1-methylazetidin-2-yl]methoxy]pyridine-2,4-diamine
SMILESCN1CC[C@@H]1COc1c(N)cc(F)nc1Nc1nc(F)ccc1OC[C@@H]1CCN1C
InChIInChI=1S/C20H26F2N6O2/c1-27-7-5-12(27)10-29-15-3-4-16(21)24-19(15)26-20-18(14(23)9-17(22)25-20)30-11-13-6-8-28(13)2/h3-4,9,12-13H,5-8,10-11H2,1-2H3,(H3,23,24,25,26)/t12-,13+/m0/s1
InChIKeyPLXPJZKFHQEQCT-QWHCGFSZSA-N
MW420.46 g/mol
LogP2.25
Rot. Bonds8

About 6-fluoro-2-N-[6-fluoro-3-[[(2S)-1-methylazetidin-2-yl]methoxy]-2-pyridinyl]-3-[[(2R)-1-methylazetidin-2-yl]methoxy]pyridine-2,4-diamine

6-fluoro-2-N-[6-fluoro-3-[[(2S)-1-methylazetidin-2-yl]methoxy]-2-pyridinyl]-3-[[(2R)-1-methylazetidin-2-yl]methoxy]pyridine-2,4-diamine (PubChem CID 70081982) has the molecular formula C20H26F2N6O2 and a molecular weight of 420.46 g/mol. Its IUPAC name is 6-fluoro-2-N-[6-fluoro-3-[[(2S)-1-methylazetidin-2-yl]methoxy]-2-pyridinyl]-3-[[(2R)-1-methylazetidin-2-yl]methoxy]pyridine-2,4-diamine.

Molecular Properties

Compound Name6-fluoro-2-N-[6-fluoro-3-[[(2S)-1-methylazetidin-2-yl]methoxy]-2-pyridinyl]-3-[[(2R)-1-methylazetidin-2-yl]methoxy]pyridine-2,4-diamine
PubChem CID70081982
Molecular FormulaC20H26F2N6O2
Molecular Weight420.46 g/mol
Exact Mass420.21
IUPAC Name6-fluoro-2-N-[6-fluoro-3-[[(2S)-1-methylazetidin-2-yl]methoxy]-2-pyridinyl]-3-[[(2R)-1-methylazetidin-2-yl]methoxy]pyridine-2,4-diamine
SMILESCN1CC[C@@H]1COc1c(N)cc(F)nc1Nc1nc(F)ccc1OC[C@@H]1CCN1C
InChIInChI=1S/C20H26F2N6O2/c1-27-7-5-12(27)10-29-15-3-4-16(21)24-19(15)26-20-18(14(23)9-17(22)25-20)30-11-13-6-8-28(13)2/h3-4,9,12-13H,5-8,10-11H2,1-2H3,(H3,23,24,25,26)/t12-,13+/m0/s1
InChIKeyPLXPJZKFHQEQCT-QWHCGFSZSA-N
XLogP2.25
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-N-[6-fluoro-3-[[(2S)-1-methylazetidin-2-yl]methoxy]-2-pyridinyl]-3-[[(2R)-1-methylazetidin-2-yl]methoxy]pyridine-2,4-diamine?
The IUPAC name of 6-fluoro-2-N-[6-fluoro-3-[[(2S)-1-methylazetidin-2-yl]methoxy]-2-pyridinyl]-3-[[(2R)-1-methylazetidin-2-yl]methoxy]pyridine-2,4-diamine (CID 70081982) is 6-fluoro-2-N-[6-fluoro-3-[[(2S)-1-methylazetidin-2-yl]methoxy]-2-pyridinyl]-3-[[(2R)-1-methylazetidin-2-yl]methoxy]pyridine-2,4-diamine.
What is the SMILES notation for 6-fluoro-2-N-[6-fluoro-3-[[(2S)-1-methylazetidin-2-yl]methoxy]-2-pyridinyl]-3-[[(2R)-1-methylazetidin-2-yl]methoxy]pyridine-2,4-diamine?
The canonical SMILES for 6-fluoro-2-N-[6-fluoro-3-[[(2S)-1-methylazetidin-2-yl]methoxy]-2-pyridinyl]-3-[[(2R)-1-methylazetidin-2-yl]methoxy]pyridine-2,4-diamine is CN1CC[C@@H]1COc1c(N)cc(F)nc1Nc1nc(F)ccc1OC[C@@H]1CCN1C.
What is the InChIKey of 6-fluoro-2-N-[6-fluoro-3-[[(2S)-1-methylazetidin-2-yl]methoxy]-2-pyridinyl]-3-[[(2R)-1-methylazetidin-2-yl]methoxy]pyridine-2,4-diamine?
The InChIKey is PLXPJZKFHQEQCT-QWHCGFSZSA-N. The full InChI is InChI=1S/C20H26F2N6O2/c1-27-7-5-12(27)10-29-15-3-4-16(21)24-19(15)26-20-18(14(23)9-17(22)25-20)30-11-13-6-8-28(13)2/h3-4,9,12-13H,5-8,10-11H2,1-2H3,(H3,23,24,25,26)/t12-,13+/m0/s1.
What are the key properties of 6-fluoro-2-N-[6-fluoro-3-[[(2S)-1-methylazetidin-2-yl]methoxy]-2-pyridinyl]-3-[[(2R)-1-methylazetidin-2-yl]methoxy]pyridine-2,4-diamine?
6-fluoro-2-N-[6-fluoro-3-[[(2S)-1-methylazetidin-2-yl]methoxy]-2-pyridinyl]-3-[[(2R)-1-methylazetidin-2-yl]methoxy]pyridine-2,4-diamine has a molecular weight of 420.46 g/mol, XLogP of 2.25, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-N-[6-fluoro-3-[[(2S)-1-methylazetidin-2-yl]methoxy]-2-pyridinyl]-3-[[(2R)-1-methylazetidin-2-yl]methoxy]pyridine-2,4-diamine is sourced from PubChem (CID 70081982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).