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

C23H20FN5O2 — CID 118982613

IUPACN-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]-6-(8-fluoroquinolin-6-yl)pyrimidin-4-amine
SMILESC[C@H](CNc1cc(-c2cc(F)c3ncccc3c2)ncn1)c1ccnc2c1OCCO2
InChIInChI=1S/C23H20FN5O2/c1-14(17-4-6-26-23-22(17)30-7-8-31-23)12-27-20-11-19(28-13-29-20)16-9-15-3-2-5-25-21(15)18(24)10-16/h2-6,9-11,13-14H,7-8,12H2,1H3,(H,27,28,29)/t14-/m1/s1
InChIKeyBSOXLWSCVMSXBG-CQSZACIVSA-N
MW417.44 g/mol
LogP4.21
Rot. Bonds5

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

N-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]-6-(8-fluoroquinolin-6-yl)pyrimidin-4-amine (PubChem CID 118982613) has the molecular formula C23H20FN5O2 and a molecular weight of 417.44 g/mol. Its IUPAC name is N-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]-6-(8-fluoroquinolin-6-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]-6-(8-fluoroquinolin-6-yl)pyrimidin-4-amine
PubChem CID118982613
Molecular FormulaC23H20FN5O2
Molecular Weight417.44 g/mol
Exact Mass417.16
IUPAC NameN-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]-6-(8-fluoroquinolin-6-yl)pyrimidin-4-amine
SMILESC[C@H](CNc1cc(-c2cc(F)c3ncccc3c2)ncn1)c1ccnc2c1OCCO2
InChIInChI=1S/C23H20FN5O2/c1-14(17-4-6-26-23-22(17)30-7-8-31-23)12-27-20-11-19(28-13-29-20)16-9-15-3-2-5-25-21(15)18(24)10-16/h2-6,9-11,13-14H,7-8,12H2,1H3,(H,27,28,29)/t14-/m1/s1
InChIKeyBSOXLWSCVMSXBG-CQSZACIVSA-N
XLogP4.21
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]-6-(8-fluoroquinolin-6-yl)pyrimidin-4-amine?
The IUPAC name of N-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]-6-(8-fluoroquinolin-6-yl)pyrimidin-4-amine (CID 118982613) is N-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]-6-(8-fluoroquinolin-6-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]-6-(8-fluoroquinolin-6-yl)pyrimidin-4-amine?
The canonical SMILES for N-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]-6-(8-fluoroquinolin-6-yl)pyrimidin-4-amine is C[C@H](CNc1cc(-c2cc(F)c3ncccc3c2)ncn1)c1ccnc2c1OCCO2.
What is the InChIKey of N-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]-6-(8-fluoroquinolin-6-yl)pyrimidin-4-amine?
The InChIKey is BSOXLWSCVMSXBG-CQSZACIVSA-N. The full InChI is InChI=1S/C23H20FN5O2/c1-14(17-4-6-26-23-22(17)30-7-8-31-23)12-27-20-11-19(28-13-29-20)16-9-15-3-2-5-25-21(15)18(24)10-16/h2-6,9-11,13-14H,7-8,12H2,1H3,(H,27,28,29)/t14-/m1/s1.
What are the key properties of N-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]-6-(8-fluoroquinolin-6-yl)pyrimidin-4-amine?
N-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]-6-(8-fluoroquinolin-6-yl)pyrimidin-4-amine has a molecular weight of 417.44 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]-6-(8-fluoroquinolin-6-yl)pyrimidin-4-amine is sourced from PubChem (CID 118982613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).