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

C24H23N5O2 — CID 118982612

IUPACN-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]-6-(2-methylquinolin-6-yl)pyrimidin-4-amine
SMILESCc1ccc2cc(-c3cc(NC[C@@H](C)c4ccnc5c4OCCO5)ncn3)ccc2n1
InChIInChI=1S/C24H23N5O2/c1-15(19-7-8-25-24-23(19)30-9-10-31-24)13-26-22-12-21(27-14-28-22)18-5-6-20-17(11-18)4-3-16(2)29-20/h3-8,11-12,14-15H,9-10,13H2,1-2H3,(H,26,27,28)/t15-/m1/s1
InChIKeyAJHKCTAECHXZQR-OAHLLOKOSA-N
MW413.48 g/mol
LogP4.38
Rot. Bonds5

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

N-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]-6-(2-methylquinolin-6-yl)pyrimidin-4-amine (PubChem CID 118982612) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is N-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]-6-(2-methylquinolin-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-(2-methylquinolin-6-yl)pyrimidin-4-amine
PubChem CID118982612
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC NameN-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]-6-(2-methylquinolin-6-yl)pyrimidin-4-amine
SMILESCc1ccc2cc(-c3cc(NC[C@@H](C)c4ccnc5c4OCCO5)ncn3)ccc2n1
InChIInChI=1S/C24H23N5O2/c1-15(19-7-8-25-24-23(19)30-9-10-31-24)13-26-22-12-21(27-14-28-22)18-5-6-20-17(11-18)4-3-16(2)29-20/h3-8,11-12,14-15H,9-10,13H2,1-2H3,(H,26,27,28)/t15-/m1/s1
InChIKeyAJHKCTAECHXZQR-OAHLLOKOSA-N
XLogP4.38
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.38
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-(2-methylquinolin-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-(2-methylquinolin-6-yl)pyrimidin-4-amine (CID 118982612) is N-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]-6-(2-methylquinolin-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-(2-methylquinolin-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-(2-methylquinolin-6-yl)pyrimidin-4-amine is Cc1ccc2cc(-c3cc(NC[C@@H](C)c4ccnc5c4OCCO5)ncn3)ccc2n1.
What is the InChIKey of N-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]-6-(2-methylquinolin-6-yl)pyrimidin-4-amine?
The InChIKey is AJHKCTAECHXZQR-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H23N5O2/c1-15(19-7-8-25-24-23(19)30-9-10-31-24)13-26-22-12-21(27-14-28-22)18-5-6-20-17(11-18)4-3-16(2)29-20/h3-8,11-12,14-15H,9-10,13H2,1-2H3,(H,26,27,28)/t15-/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-(2-methylquinolin-6-yl)pyrimidin-4-amine?
N-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]-6-(2-methylquinolin-6-yl)pyrimidin-4-amine has a molecular weight of 413.48 g/mol, XLogP of 4.38, 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-(2-methylquinolin-6-yl)pyrimidin-4-amine is sourced from PubChem (CID 118982612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).