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

C25H25N5O2S — CID 123711416

IUPACN-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylsulfanylbutyl]-6-isoquinolin-7-ylpyrimidin-4-amine
SMILESCSC(CNc1cc(-c2ccc3ccncc3c2)ncn1)C(C)c1ccnc2c1OCCO2
InChIInChI=1S/C25H25N5O2S/c1-16(20-6-8-27-25-24(20)31-9-10-32-25)22(33-2)14-28-23-12-21(29-15-30-23)18-4-3-17-5-7-26-13-19(17)11-18/h3-8,11-13,15-16,22H,9-10,14H2,1-2H3,(H,28,29,30)
InChIKeyNBIAFZZEYYDNQI-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-isoquinolin-7-ylpyrimidin-4-amine

N-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylsulfanylbutyl]-6-isoquinolin-7-ylpyrimidin-4-amine (PubChem CID 123711416) 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-isoquinolin-7-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylsulfanylbutyl]-6-isoquinolin-7-ylpyrimidin-4-amine
PubChem CID123711416
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-isoquinolin-7-ylpyrimidin-4-amine
SMILESCSC(CNc1cc(-c2ccc3ccncc3c2)ncn1)C(C)c1ccnc2c1OCCO2
InChIInChI=1S/C25H25N5O2S/c1-16(20-6-8-27-25-24(20)31-9-10-32-25)22(33-2)14-28-23-12-21(29-15-30-23)18-4-3-17-5-7-26-13-19(17)11-18/h3-8,11-13,15-16,22H,9-10,14H2,1-2H3,(H,28,29,30)
InChIKeyNBIAFZZEYYDNQI-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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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-isoquinolin-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-isoquinolin-7-ylpyrimidin-4-amine (CID 123711416) is N-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylsulfanylbutyl]-6-isoquinolin-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-isoquinolin-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-isoquinolin-7-ylpyrimidin-4-amine is CSC(CNc1cc(-c2ccc3ccncc3c2)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-isoquinolin-7-ylpyrimidin-4-amine?
The InChIKey is NBIAFZZEYYDNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2S/c1-16(20-6-8-27-25-24(20)31-9-10-32-25)22(33-2)14-28-23-12-21(29-15-30-23)18-4-3-17-5-7-26-13-19(17)11-18/h3-8,11-13,15-16,22H,9-10,14H2,1-2H3,(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-isoquinolin-7-ylpyrimidin-4-amine?
N-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylsulfanylbutyl]-6-isoquinolin-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-isoquinolin-7-ylpyrimidin-4-amine is sourced from PubChem (CID 123711416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).