(1R,2S)-6-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-6-azatricyclo[3.3.0.01,4]octan-2-amine

C17H17Cl2N5 — CID 135294431

IUPAC(1R,2S)-6-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-6-azatricyclo[3.3.0.01,4]octan-2-amine
SMILESNc1nc(N2CC[C@@]34C(C[C@@H]3N)C24)cnc1-c1cccc(Cl)c1Cl
InChIInChI=1S/C17H17Cl2N5/c18-10-3-1-2-8(13(10)19)14-16(21)23-12(7-22-14)24-5-4-17-9(15(17)24)6-11(17)20/h1-3,7,9,11,15H,4-6,20H2,(H2,21,23)/t9?,11-,15?,17+/m0/s1
InChIKeyQCTBQVIALNQGFD-CTQWMCCOSA-N
MW362.26 g/mol
LogP2.96
Rot. Bonds2

About (1R,2S)-6-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-6-azatricyclo[3.3.0.01,4]octan-2-amine

(1R,2S)-6-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-6-azatricyclo[3.3.0.01,4]octan-2-amine (PubChem CID 135294431) has the molecular formula C17H17Cl2N5 and a molecular weight of 362.26 g/mol. Its IUPAC name is (1R,2S)-6-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-6-azatricyclo[3.3.0.01,4]octan-2-amine.

Molecular Properties

Compound Name(1R,2S)-6-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-6-azatricyclo[3.3.0.01,4]octan-2-amine
PubChem CID135294431
Molecular FormulaC17H17Cl2N5
Molecular Weight362.26 g/mol
Exact Mass361.09
IUPAC Name(1R,2S)-6-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-6-azatricyclo[3.3.0.01,4]octan-2-amine
SMILESNc1nc(N2CC[C@@]34C(C[C@@H]3N)C24)cnc1-c1cccc(Cl)c1Cl
InChIInChI=1S/C17H17Cl2N5/c18-10-3-1-2-8(13(10)19)14-16(21)23-12(7-22-14)24-5-4-17-9(15(17)24)6-11(17)20/h1-3,7,9,11,15H,4-6,20H2,(H2,21,23)/t9?,11-,15?,17+/m0/s1
InChIKeyQCTBQVIALNQGFD-CTQWMCCOSA-N
XLogP2.96
TPSA81.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.26
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-6-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-6-azatricyclo[3.3.0.01,4]octan-2-amine?
The IUPAC name of (1R,2S)-6-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-6-azatricyclo[3.3.0.01,4]octan-2-amine (CID 135294431) is (1R,2S)-6-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-6-azatricyclo[3.3.0.01,4]octan-2-amine.
What is the SMILES notation for (1R,2S)-6-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-6-azatricyclo[3.3.0.01,4]octan-2-amine?
The canonical SMILES for (1R,2S)-6-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-6-azatricyclo[3.3.0.01,4]octan-2-amine is Nc1nc(N2CC[C@@]34C(C[C@@H]3N)C24)cnc1-c1cccc(Cl)c1Cl.
What is the InChIKey of (1R,2S)-6-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-6-azatricyclo[3.3.0.01,4]octan-2-amine?
The InChIKey is QCTBQVIALNQGFD-CTQWMCCOSA-N. The full InChI is InChI=1S/C17H17Cl2N5/c18-10-3-1-2-8(13(10)19)14-16(21)23-12(7-22-14)24-5-4-17-9(15(17)24)6-11(17)20/h1-3,7,9,11,15H,4-6,20H2,(H2,21,23)/t9?,11-,15?,17+/m0/s1.
What are the key properties of (1R,2S)-6-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-6-azatricyclo[3.3.0.01,4]octan-2-amine?
(1R,2S)-6-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-6-azatricyclo[3.3.0.01,4]octan-2-amine has a molecular weight of 362.26 g/mol, XLogP of 2.96, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-6-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-6-azatricyclo[3.3.0.01,4]octan-2-amine is sourced from PubChem (CID 135294431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).