3-[3-[4-(chloromethyl)phenyl]imidazo[4,5-b]pyrazin-2-yl]pyridin-2-amine

C17H13ClN6 — CID 171493911

IUPAC3-[3-[4-(chloromethyl)phenyl]imidazo[4,5-b]pyrazin-2-yl]pyridin-2-amine
SMILESNc1ncccc1-c1nc2nccnc2n1-c1ccc(CCl)cc1
InChIInChI=1S/C17H13ClN6/c18-10-11-3-5-12(6-4-11)24-16(13-2-1-7-20-14(13)19)23-15-17(24)22-9-8-21-15/h1-9H,10H2,(H2,19,20)
InChIKeyQNESZDUVZJENPM-UHFFFAOYSA-N
MW336.79 g/mol
LogP3.20
Rot. Bonds3

About 3-[3-[4-(chloromethyl)phenyl]imidazo[4,5-b]pyrazin-2-yl]pyridin-2-amine

3-[3-[4-(chloromethyl)phenyl]imidazo[4,5-b]pyrazin-2-yl]pyridin-2-amine (PubChem CID 171493911) has the molecular formula C17H13ClN6 and a molecular weight of 336.79 g/mol. Its IUPAC name is 3-[3-[4-(chloromethyl)phenyl]imidazo[4,5-b]pyrazin-2-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-[3-[4-(chloromethyl)phenyl]imidazo[4,5-b]pyrazin-2-yl]pyridin-2-amine
PubChem CID171493911
Molecular FormulaC17H13ClN6
Molecular Weight336.79 g/mol
Exact Mass336.09
IUPAC Name3-[3-[4-(chloromethyl)phenyl]imidazo[4,5-b]pyrazin-2-yl]pyridin-2-amine
SMILESNc1ncccc1-c1nc2nccnc2n1-c1ccc(CCl)cc1
InChIInChI=1S/C17H13ClN6/c18-10-11-3-5-12(6-4-11)24-16(13-2-1-7-20-14(13)19)23-15-17(24)22-9-8-21-15/h1-9H,10H2,(H2,19,20)
InChIKeyQNESZDUVZJENPM-UHFFFAOYSA-N
XLogP3.20
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.79
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(chloromethyl)phenyl]imidazo[4,5-b]pyrazin-2-yl]pyridin-2-amine?
The IUPAC name of 3-[3-[4-(chloromethyl)phenyl]imidazo[4,5-b]pyrazin-2-yl]pyridin-2-amine (CID 171493911) is 3-[3-[4-(chloromethyl)phenyl]imidazo[4,5-b]pyrazin-2-yl]pyridin-2-amine.
What is the SMILES notation for 3-[3-[4-(chloromethyl)phenyl]imidazo[4,5-b]pyrazin-2-yl]pyridin-2-amine?
The canonical SMILES for 3-[3-[4-(chloromethyl)phenyl]imidazo[4,5-b]pyrazin-2-yl]pyridin-2-amine is Nc1ncccc1-c1nc2nccnc2n1-c1ccc(CCl)cc1.
What is the InChIKey of 3-[3-[4-(chloromethyl)phenyl]imidazo[4,5-b]pyrazin-2-yl]pyridin-2-amine?
The InChIKey is QNESZDUVZJENPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN6/c18-10-11-3-5-12(6-4-11)24-16(13-2-1-7-20-14(13)19)23-15-17(24)22-9-8-21-15/h1-9H,10H2,(H2,19,20).
What are the key properties of 3-[3-[4-(chloromethyl)phenyl]imidazo[4,5-b]pyrazin-2-yl]pyridin-2-amine?
3-[3-[4-(chloromethyl)phenyl]imidazo[4,5-b]pyrazin-2-yl]pyridin-2-amine has a molecular weight of 336.79 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(chloromethyl)phenyl]imidazo[4,5-b]pyrazin-2-yl]pyridin-2-amine is sourced from PubChem (CID 171493911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).