N-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylsulfanylbutyl]-6-quinolin-7-ylpyrimidin-4-amine

C25H25N5O2S — CID 123873688

IUPACN-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylsulfanylbutyl]-6-quinolin-7-ylpyrimidin-4-amine
SMILESCSC(CNc1cc(-c2ccc3cccnc3c2)ncn1)C(C)c1ccnc2c1OCCO2
InChIInChI=1S/C25H25N5O2S/c1-16(19-7-9-27-25-24(19)31-10-11-32-25)22(33-2)14-28-23-13-21(29-15-30-23)18-6-5-17-4-3-8-26-20(17)12-18/h3-9,12-13,15-16,22H,10-11,14H2,1-2H3,(H,28,29,30)
InChIKeyWSLRERHHCAPTKP-UHFFFAOYSA-N
MW459.58 g/mol
LogP4.81
Rot. Bonds7

About N-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylsulfanylbutyl]-6-quinolin-7-ylpyrimidin-4-amine

N-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylsulfanylbutyl]-6-quinolin-7-ylpyrimidin-4-amine (PubChem CID 123873688) has the molecular formula C25H25N5O2S and a molecular weight of 459.58 g/mol. Its IUPAC name is N-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylsulfanylbutyl]-6-quinolin-7-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylsulfanylbutyl]-6-quinolin-7-ylpyrimidin-4-amine
PubChem CID123873688
Molecular FormulaC25H25N5O2S
Molecular Weight459.58 g/mol
Exact Mass459.17
IUPAC NameN-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylsulfanylbutyl]-6-quinolin-7-ylpyrimidin-4-amine
SMILESCSC(CNc1cc(-c2ccc3cccnc3c2)ncn1)C(C)c1ccnc2c1OCCO2
InChIInChI=1S/C25H25N5O2S/c1-16(19-7-9-27-25-24(19)31-10-11-32-25)22(33-2)14-28-23-13-21(29-15-30-23)18-6-5-17-4-3-8-26-20(17)12-18/h3-9,12-13,15-16,22H,10-11,14H2,1-2H3,(H,28,29,30)
InChIKeyWSLRERHHCAPTKP-UHFFFAOYSA-N
XLogP4.81
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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-[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'-[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-[(2S)-2-(5-methyl-2,3-dihydrofuro[3,2-b]pyridin-7-yl)propyl]-6-quinolin-6-ylpyrimidin-4-amine;sulfane
CID 162158891
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
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)-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
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
6-(2-cyclopropylpyrimidin-5-yl)-N-[3-[4-(methylaminomethyl)quinolin-8-yl]-2-methylsulfanylbutyl]pyrimidin-4-amine
CID 123949563
N,2-dimethyl-8-[4-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylsulfanylbutan-2-yl]quinoline-4-carboxamide
CID 123266333
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-[(2S)-2-(2-methylfuro[3,2-b]pyridin-7-yl)propyl]-6-(4-methylphenyl)pyrimidin-4-amine
CID 134212538

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylsulfanylbutyl]-6-quinolin-7-ylpyrimidin-4-amine?
The IUPAC name of N-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylsulfanylbutyl]-6-quinolin-7-ylpyrimidin-4-amine (CID 123873688) is N-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylsulfanylbutyl]-6-quinolin-7-ylpyrimidin-4-amine.
What is the SMILES notation for N-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylsulfanylbutyl]-6-quinolin-7-ylpyrimidin-4-amine?
The canonical SMILES for N-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylsulfanylbutyl]-6-quinolin-7-ylpyrimidin-4-amine is CSC(CNc1cc(-c2ccc3cccnc3c2)ncn1)C(C)c1ccnc2c1OCCO2.
What is the InChIKey of N-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylsulfanylbutyl]-6-quinolin-7-ylpyrimidin-4-amine?
The InChIKey is WSLRERHHCAPTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2S/c1-16(19-7-9-27-25-24(19)31-10-11-32-25)22(33-2)14-28-23-13-21(29-15-30-23)18-6-5-17-4-3-8-26-20(17)12-18/h3-9,12-13,15-16,22H,10-11,14H2,1-2H3,(H,28,29,30).
What are the key properties of N-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylsulfanylbutyl]-6-quinolin-7-ylpyrimidin-4-amine?
N-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylsulfanylbutyl]-6-quinolin-7-ylpyrimidin-4-amine has a molecular weight of 459.58 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylsulfanylbutyl]-6-quinolin-7-ylpyrimidin-4-amine is sourced from PubChem (CID 123873688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).