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

C24H20F3N5O2 — CID 121440458

IUPACN-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]-6-[8-(trifluoromethyl)quinolin-6-yl]pyrimidin-4-amine
SMILESC[C@H](CNc1cc(-c2cc(C(F)(F)F)c3ncccc3c2)ncn1)c1ccnc2c1OCCO2
InChIInChI=1S/C24H20F3N5O2/c1-14(17-4-6-29-23-22(17)33-7-8-34-23)12-30-20-11-19(31-13-32-20)16-9-15-3-2-5-28-21(15)18(10-16)24(25,26)27/h2-6,9-11,13-14H,7-8,12H2,1H3,(H,30,31,32)/t14-/m1/s1
InChIKeyUNUYQWQZAPJXLU-CQSZACIVSA-N
MW467.45 g/mol
LogP5.09
Rot. Bonds5

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

N-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]-6-[8-(trifluoromethyl)quinolin-6-yl]pyrimidin-4-amine (PubChem CID 121440458) has the molecular formula C24H20F3N5O2 and a molecular weight of 467.45 g/mol. Its IUPAC name is N-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]-6-[8-(trifluoromethyl)quinolin-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-(trifluoromethyl)quinolin-6-yl]pyrimidin-4-amine
PubChem CID121440458
Molecular FormulaC24H20F3N5O2
Molecular Weight467.45 g/mol
Exact Mass467.16
IUPAC NameN-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]-6-[8-(trifluoromethyl)quinolin-6-yl]pyrimidin-4-amine
SMILESC[C@H](CNc1cc(-c2cc(C(F)(F)F)c3ncccc3c2)ncn1)c1ccnc2c1OCCO2
InChIInChI=1S/C24H20F3N5O2/c1-14(17-4-6-29-23-22(17)33-7-8-34-23)12-30-20-11-19(31-13-32-20)16-9-15-3-2-5-28-21(15)18(10-16)24(25,26)27/h2-6,9-11,13-14H,7-8,12H2,1H3,(H,30,31,32)/t14-/m1/s1
InChIKeyUNUYQWQZAPJXLU-CQSZACIVSA-N
XLogP5.09
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.45
LogP ≤ 55.09
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-(trifluoromethyl)quinolin-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-(trifluoromethyl)quinolin-6-yl]pyrimidin-4-amine (CID 121440458) is N-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]-6-[8-(trifluoromethyl)quinolin-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-(trifluoromethyl)quinolin-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-(trifluoromethyl)quinolin-6-yl]pyrimidin-4-amine is C[C@H](CNc1cc(-c2cc(C(F)(F)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-(trifluoromethyl)quinolin-6-yl]pyrimidin-4-amine?
The InChIKey is UNUYQWQZAPJXLU-CQSZACIVSA-N. The full InChI is InChI=1S/C24H20F3N5O2/c1-14(17-4-6-29-23-22(17)33-7-8-34-23)12-30-20-11-19(31-13-32-20)16-9-15-3-2-5-28-21(15)18(10-16)24(25,26)27/h2-6,9-11,13-14H,7-8,12H2,1H3,(H,30,31,32)/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-(trifluoromethyl)quinolin-6-yl]pyrimidin-4-amine?
N-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]-6-[8-(trifluoromethyl)quinolin-6-yl]pyrimidin-4-amine has a molecular weight of 467.45 g/mol, XLogP of 5.09, 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-(trifluoromethyl)quinolin-6-yl]pyrimidin-4-amine is sourced from PubChem (CID 121440458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).