N-[(2S)-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]-6-(8-fluoroquinolin-6-yl)pyrimidin-4-amine

C25H24FN5O2 — CID 134289023

IUPACN-[(2S)-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]-6-(8-fluoroquinolin-6-yl)pyrimidin-4-amine
SMILESCC(c1ccnc2c1OCCO2)[C@H](C)CNc1cc(-c2cc(F)c3ncccc3c2)ncn1
InChIInChI=1S/C25H24FN5O2/c1-15(16(2)19-5-7-28-25-24(19)32-8-9-33-25)13-29-22-12-21(30-14-31-22)18-10-17-4-3-6-27-23(17)20(26)11-18/h3-7,10-12,14-16H,8-9,13H2,1-2H3,(H,29,30,31)/t15-,16?/m1/s1
InChIKeyXQSHXFRAEVQMGQ-AAFJCEBUSA-N
MW445.50 g/mol
LogP4.85
Rot. Bonds6

About N-[(2S)-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]-6-(8-fluoroquinolin-6-yl)pyrimidin-4-amine

N-[(2S)-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]-6-(8-fluoroquinolin-6-yl)pyrimidin-4-amine (PubChem CID 134289023) has the molecular formula C25H24FN5O2 and a molecular weight of 445.50 g/mol. Its IUPAC name is N-[(2S)-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]-6-(8-fluoroquinolin-6-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(2S)-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]-6-(8-fluoroquinolin-6-yl)pyrimidin-4-amine
PubChem CID134289023
Molecular FormulaC25H24FN5O2
Molecular Weight445.50 g/mol
Exact Mass445.19
IUPAC NameN-[(2S)-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]-6-(8-fluoroquinolin-6-yl)pyrimidin-4-amine
SMILESCC(c1ccnc2c1OCCO2)[C@H](C)CNc1cc(-c2cc(F)c3ncccc3c2)ncn1
InChIInChI=1S/C25H24FN5O2/c1-15(16(2)19-5-7-28-25-24(19)32-8-9-33-25)13-29-22-12-21(30-14-31-22)18-10-17-4-3-6-27-23(17)20(26)11-18/h3-7,10-12,14-16H,8-9,13H2,1-2H3,(H,29,30,31)/t15-,16?/m1/s1
InChIKeyXQSHXFRAEVQMGQ-AAFJCEBUSA-N
XLogP4.85
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]-6-(8-fluoroquinolin-6-yl)pyrimidin-4-amine?
The IUPAC name of N-[(2S)-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]-6-(8-fluoroquinolin-6-yl)pyrimidin-4-amine (CID 134289023) is N-[(2S)-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]-6-(8-fluoroquinolin-6-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[(2S)-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]-6-(8-fluoroquinolin-6-yl)pyrimidin-4-amine?
The canonical SMILES for N-[(2S)-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]-6-(8-fluoroquinolin-6-yl)pyrimidin-4-amine is CC(c1ccnc2c1OCCO2)[C@H](C)CNc1cc(-c2cc(F)c3ncccc3c2)ncn1.
What is the InChIKey of N-[(2S)-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]-6-(8-fluoroquinolin-6-yl)pyrimidin-4-amine?
The InChIKey is XQSHXFRAEVQMGQ-AAFJCEBUSA-N. The full InChI is InChI=1S/C25H24FN5O2/c1-15(16(2)19-5-7-28-25-24(19)32-8-9-33-25)13-29-22-12-21(30-14-31-22)18-10-17-4-3-6-27-23(17)20(26)11-18/h3-7,10-12,14-16H,8-9,13H2,1-2H3,(H,29,30,31)/t15-,16?/m1/s1.
What are the key properties of N-[(2S)-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]-6-(8-fluoroquinolin-6-yl)pyrimidin-4-amine?
N-[(2S)-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]-6-(8-fluoroquinolin-6-yl)pyrimidin-4-amine has a molecular weight of 445.50 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]-6-(8-fluoroquinolin-6-yl)pyrimidin-4-amine is sourced from PubChem (CID 134289023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).