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

C24H23N5O2 — CID 118982614

IUPACN-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]-6-(8-methylquinolin-6-yl)pyrimidin-4-amine
SMILESCc1cc(-c2cc(NC[C@@H](C)c3ccnc4c3OCCO4)ncn2)cc2cccnc12
InChIInChI=1S/C24H23N5O2/c1-15-10-18(11-17-4-3-6-25-22(15)17)20-12-21(29-14-28-20)27-13-16(2)19-5-7-26-24-23(19)30-8-9-31-24/h3-7,10-12,14,16H,8-9,13H2,1-2H3,(H,27,28,29)/t16-/m1/s1
InChIKeySXEAGBLVERWBQE-MRXNPFEDSA-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-(8-methylquinolin-6-yl)pyrimidin-4-amine

N-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]-6-(8-methylquinolin-6-yl)pyrimidin-4-amine (PubChem CID 118982614) 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-(8-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-(8-methylquinolin-6-yl)pyrimidin-4-amine
PubChem CID118982614
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-(8-methylquinolin-6-yl)pyrimidin-4-amine
SMILESCc1cc(-c2cc(NC[C@@H](C)c3ccnc4c3OCCO4)ncn2)cc2cccnc12
InChIInChI=1S/C24H23N5O2/c1-15-10-18(11-17-4-3-6-25-22(15)17)20-12-21(29-14-28-20)27-13-16(2)19-5-7-26-24-23(19)30-8-9-31-24/h3-7,10-12,14,16H,8-9,13H2,1-2H3,(H,27,28,29)/t16-/m1/s1
InChIKeySXEAGBLVERWBQE-MRXNPFEDSA-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-(8-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-(8-methylquinolin-6-yl)pyrimidin-4-amine (CID 118982614) is N-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]-6-(8-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-(8-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-(8-methylquinolin-6-yl)pyrimidin-4-amine is Cc1cc(-c2cc(NC[C@@H](C)c3ccnc4c3OCCO4)ncn2)cc2cccnc12.
What is the InChIKey of N-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]-6-(8-methylquinolin-6-yl)pyrimidin-4-amine?
The InChIKey is SXEAGBLVERWBQE-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H23N5O2/c1-15-10-18(11-17-4-3-6-25-22(15)17)20-12-21(29-14-28-20)27-13-16(2)19-5-7-26-24-23(19)30-8-9-31-24/h3-7,10-12,14,16H,8-9,13H2,1-2H3,(H,27,28,29)/t16-/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-methylquinolin-6-yl)pyrimidin-4-amine?
N-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]-6-(8-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-(8-methylquinolin-6-yl)pyrimidin-4-amine is sourced from PubChem (CID 118982614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).