N-[(1S)-1-(2,8-dipyridin-2-ylquinolin-3-yl)ethyl]-7H-purin-6-amine

C26H20N8 — CID 68944487

IUPACN-[(1S)-1-(2,8-dipyridin-2-ylquinolin-3-yl)ethyl]-7H-purin-6-amine
SMILESC[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(-c3ccccn3)c2nc1-c1ccccn1
InChIInChI=1S/C26H20N8/c1-16(33-26-24-25(30-14-29-24)31-15-32-26)19-13-17-7-6-8-18(20-9-2-4-11-27-20)22(17)34-23(19)21-10-3-5-12-28-21/h2-16H,1H3,(H2,29,30,31,32,33)/t16-/m0/s1
InChIKeyPQEOLYGRFHMWOV-INIZCTEOSA-N
MW444.50 g/mol
LogP5.20
Rot. Bonds5

About N-[(1S)-1-(2,8-dipyridin-2-ylquinolin-3-yl)ethyl]-7H-purin-6-amine

N-[(1S)-1-(2,8-dipyridin-2-ylquinolin-3-yl)ethyl]-7H-purin-6-amine (PubChem CID 68944487) has the molecular formula C26H20N8 and a molecular weight of 444.50 g/mol. Its IUPAC name is N-[(1S)-1-(2,8-dipyridin-2-ylquinolin-3-yl)ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[(1S)-1-(2,8-dipyridin-2-ylquinolin-3-yl)ethyl]-7H-purin-6-amine
PubChem CID68944487
Molecular FormulaC26H20N8
Molecular Weight444.50 g/mol
Exact Mass444.18
IUPAC NameN-[(1S)-1-(2,8-dipyridin-2-ylquinolin-3-yl)ethyl]-7H-purin-6-amine
SMILESC[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(-c3ccccn3)c2nc1-c1ccccn1
InChIInChI=1S/C26H20N8/c1-16(33-26-24-25(30-14-29-24)31-15-32-26)19-13-17-7-6-8-18(20-9-2-4-11-27-20)22(17)34-23(19)21-10-3-5-12-28-21/h2-16H,1H3,(H2,29,30,31,32,33)/t16-/m0/s1
InChIKeyPQEOLYGRFHMWOV-INIZCTEOSA-N
XLogP5.20
TPSA105.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.50
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,8-dipyridin-2-ylquinolin-3-yl)ethyl]-7H-purin-6-amine?
The IUPAC name of N-[(1S)-1-(2,8-dipyridin-2-ylquinolin-3-yl)ethyl]-7H-purin-6-amine (CID 68944487) is N-[(1S)-1-(2,8-dipyridin-2-ylquinolin-3-yl)ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[(1S)-1-(2,8-dipyridin-2-ylquinolin-3-yl)ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[(1S)-1-(2,8-dipyridin-2-ylquinolin-3-yl)ethyl]-7H-purin-6-amine is C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(-c3ccccn3)c2nc1-c1ccccn1.
What is the InChIKey of N-[(1S)-1-(2,8-dipyridin-2-ylquinolin-3-yl)ethyl]-7H-purin-6-amine?
The InChIKey is PQEOLYGRFHMWOV-INIZCTEOSA-N. The full InChI is InChI=1S/C26H20N8/c1-16(33-26-24-25(30-14-29-24)31-15-32-26)19-13-17-7-6-8-18(20-9-2-4-11-27-20)22(17)34-23(19)21-10-3-5-12-28-21/h2-16H,1H3,(H2,29,30,31,32,33)/t16-/m0/s1.
What are the key properties of N-[(1S)-1-(2,8-dipyridin-2-ylquinolin-3-yl)ethyl]-7H-purin-6-amine?
N-[(1S)-1-(2,8-dipyridin-2-ylquinolin-3-yl)ethyl]-7H-purin-6-amine has a molecular weight of 444.50 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,8-dipyridin-2-ylquinolin-3-yl)ethyl]-7H-purin-6-amine is sourced from PubChem (CID 68944487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).