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

C22H24FN5O2 — CID 123375947

IUPACN-[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]-6-(6-fluoro-5-methyl-3-pyridinyl)pyrimidin-4-amine
SMILESCCC(C)(CNc1cc(-c2cnc(F)c(C)c2)ncn1)c1ccnc2c1OCCO2
InChIInChI=1S/C22H24FN5O2/c1-4-22(3,16-5-6-24-21-19(16)29-7-8-30-21)12-26-18-10-17(27-13-28-18)15-9-14(2)20(23)25-11-15/h5-6,9-11,13H,4,7-8,12H2,1-3H3,(H,26,27,28)
InChIKeyQAYZZEVKQBNMJY-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.93
Rot. Bonds6

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

N-[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]-6-(6-fluoro-5-methyl-3-pyridinyl)pyrimidin-4-amine (PubChem CID 123375947) has the molecular formula C22H24FN5O2 and a molecular weight of 409.47 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]-6-(6-fluoro-5-methyl-3-pyridinyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]-6-(6-fluoro-5-methyl-3-pyridinyl)pyrimidin-4-amine
PubChem CID123375947
Molecular FormulaC22H24FN5O2
Molecular Weight409.47 g/mol
Exact Mass409.19
IUPAC NameN-[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]-6-(6-fluoro-5-methyl-3-pyridinyl)pyrimidin-4-amine
SMILESCCC(C)(CNc1cc(-c2cnc(F)c(C)c2)ncn1)c1ccnc2c1OCCO2
InChIInChI=1S/C22H24FN5O2/c1-4-22(3,16-5-6-24-21-19(16)29-7-8-30-21)12-26-18-10-17(27-13-28-18)15-9-14(2)20(23)25-11-15/h5-6,9-11,13H,4,7-8,12H2,1-3H3,(H,26,27,28)
InChIKeyQAYZZEVKQBNMJY-UHFFFAOYSA-N
XLogP3.93
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]-6-(6-fluoro-5-methyl-3-pyridinyl)pyrimidin-4-amine?
The IUPAC name of N-[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]-6-(6-fluoro-5-methyl-3-pyridinyl)pyrimidin-4-amine (CID 123375947) is N-[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]-6-(6-fluoro-5-methyl-3-pyridinyl)pyrimidin-4-amine.
What is the SMILES notation for N-[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]-6-(6-fluoro-5-methyl-3-pyridinyl)pyrimidin-4-amine?
The canonical SMILES for N-[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]-6-(6-fluoro-5-methyl-3-pyridinyl)pyrimidin-4-amine is CCC(C)(CNc1cc(-c2cnc(F)c(C)c2)ncn1)c1ccnc2c1OCCO2.
What is the InChIKey of N-[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]-6-(6-fluoro-5-methyl-3-pyridinyl)pyrimidin-4-amine?
The InChIKey is QAYZZEVKQBNMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O2/c1-4-22(3,16-5-6-24-21-19(16)29-7-8-30-21)12-26-18-10-17(27-13-28-18)15-9-14(2)20(23)25-11-15/h5-6,9-11,13H,4,7-8,12H2,1-3H3,(H,26,27,28).
What are the key properties of N-[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]-6-(6-fluoro-5-methyl-3-pyridinyl)pyrimidin-4-amine?
N-[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]-6-(6-fluoro-5-methyl-3-pyridinyl)pyrimidin-4-amine has a molecular weight of 409.47 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]-6-(6-fluoro-5-methyl-3-pyridinyl)pyrimidin-4-amine is sourced from PubChem (CID 123375947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).