6-(5-amino-6-fluoro-3-pyridinyl)-N-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)butyl]pyrimidin-4-amine

C20H21FN6O2 — CID 123549858

IUPAC6-(5-amino-6-fluoro-3-pyridinyl)-N-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)butyl]pyrimidin-4-amine
SMILESCC(CCNc1cc(-c2cnc(F)c(N)c2)ncn1)c1ccnc2c1OCCO2
InChIInChI=1S/C20H21FN6O2/c1-12(14-3-5-24-20-18(14)28-6-7-29-20)2-4-23-17-9-16(26-11-27-17)13-8-15(22)19(21)25-10-13/h3,5,8-12H,2,4,6-7,22H2,1H3,(H,23,26,27)
InChIKeyKAJLKIYBFJRXMU-UHFFFAOYSA-N
MW396.43 g/mol
LogP3.03
Rot. Bonds6

About 6-(5-amino-6-fluoro-3-pyridinyl)-N-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)butyl]pyrimidin-4-amine

6-(5-amino-6-fluoro-3-pyridinyl)-N-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)butyl]pyrimidin-4-amine (PubChem CID 123549858) has the molecular formula C20H21FN6O2 and a molecular weight of 396.43 g/mol. Its IUPAC name is 6-(5-amino-6-fluoro-3-pyridinyl)-N-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)butyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(5-amino-6-fluoro-3-pyridinyl)-N-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)butyl]pyrimidin-4-amine
PubChem CID123549858
Molecular FormulaC20H21FN6O2
Molecular Weight396.43 g/mol
Exact Mass396.17
IUPAC Name6-(5-amino-6-fluoro-3-pyridinyl)-N-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)butyl]pyrimidin-4-amine
SMILESCC(CCNc1cc(-c2cnc(F)c(N)c2)ncn1)c1ccnc2c1OCCO2
InChIInChI=1S/C20H21FN6O2/c1-12(14-3-5-24-20-18(14)28-6-7-29-20)2-4-23-17-9-16(26-11-27-17)13-8-15(22)19(21)25-10-13/h3,5,8-12H,2,4,6-7,22H2,1H3,(H,23,26,27)
InChIKeyKAJLKIYBFJRXMU-UHFFFAOYSA-N
XLogP3.03
TPSA108.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-(5-amino-6-fluoro-3-pyridinyl)-N-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)butyl]pyrimidin-4-amine with MolForge

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Related Compounds

N-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]-6-(5-methoxy-3-pyridinyl)pyrimidin-4-amine
CID 118982598
N'-[5-[6-[[(2S)-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]-N-methylethane-1,2-diamine
CID 155439991
N-[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]-6-[8-(trifluoromethyl)quinolin-6-yl]pyrimidin-4-amine
CID 123757948
N-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylsulfanylbutyl]-6-isoquinolin-7-ylpyrimidin-4-amine
CID 123711416
N-[(2S)-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]-6-[6-methoxy-5-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrimidin-4-amine
CID 155440163
1-[(2S)-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]-1-(6-quinolin-3-ylpyrimidin-4-yl)hydrazine
CID 138493571
N-[(2S)-2-(2,3-dihydrofuro[3,2-b]pyridin-7-yl)propyl]-6-[6-(ethylamino)-3-pyridinyl]pyrimidin-4-amine;sulfane
CID 162215068
N-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylsulfanylbutyl]-6-quinolin-7-ylpyrimidin-4-amine
CID 123873688
8-[4-[[6-(6-amino-5-fluoro-3-pyridinyl)pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide
CID 130428804
2-[5-[6-[2-(2,3-dihydrofuro[3,2-b]pyridin-7-yl)propylamino]pyrimidin-4-yl]pyrazolo[3,4-b]pyridin-1-yl]ethanol
CID 118982561
N-[(2S)-2-[(3S)-3-methyl-2,3-dihydrofuro[3,2-b]pyridin-7-yl]propyl]-6-(6-methyl-3-pyridinyl)pyrimidin-4-amine
CID 118982627
5-fluoro-N-methyl-8-[4-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
CID 123373034

Frequently Asked Questions

What is the IUPAC name of 6-(5-amino-6-fluoro-3-pyridinyl)-N-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)butyl]pyrimidin-4-amine?
The IUPAC name of 6-(5-amino-6-fluoro-3-pyridinyl)-N-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)butyl]pyrimidin-4-amine (CID 123549858) is 6-(5-amino-6-fluoro-3-pyridinyl)-N-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)butyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(5-amino-6-fluoro-3-pyridinyl)-N-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)butyl]pyrimidin-4-amine?
The canonical SMILES for 6-(5-amino-6-fluoro-3-pyridinyl)-N-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)butyl]pyrimidin-4-amine is CC(CCNc1cc(-c2cnc(F)c(N)c2)ncn1)c1ccnc2c1OCCO2.
What is the InChIKey of 6-(5-amino-6-fluoro-3-pyridinyl)-N-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)butyl]pyrimidin-4-amine?
The InChIKey is KAJLKIYBFJRXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O2/c1-12(14-3-5-24-20-18(14)28-6-7-29-20)2-4-23-17-9-16(26-11-27-17)13-8-15(22)19(21)25-10-13/h3,5,8-12H,2,4,6-7,22H2,1H3,(H,23,26,27).
What are the key properties of 6-(5-amino-6-fluoro-3-pyridinyl)-N-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)butyl]pyrimidin-4-amine?
6-(5-amino-6-fluoro-3-pyridinyl)-N-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)butyl]pyrimidin-4-amine has a molecular weight of 396.43 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-amino-6-fluoro-3-pyridinyl)-N-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)butyl]pyrimidin-4-amine is sourced from PubChem (CID 123549858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).