3-[2-(5-amino-2,6-difluorocyclohexa-1,3-dien-1-yl)ethynyl]-5-(aminomethyl)-1-methyl-2H-pyridin-6-amine

C15H18F2N4 — CID 142286213

IUPAC3-[2-(5-amino-2,6-difluorocyclohexa-1,3-dien-1-yl)ethynyl]-5-(aminomethyl)-1-methyl-2H-pyridin-6-amine
SMILESCN1CC(C#CC2=C(F)C=CC(N)C2F)=CC(CN)=C1N
InChIInChI=1S/C15H18F2N4/c1-21-8-9(6-10(7-18)15(21)20)2-3-11-12(16)4-5-13(19)14(11)17/h4-6,13-14H,7-8,18-20H2,1H3
InChIKeySGRRNSHTYIMDHL-UHFFFAOYSA-N
MW292.33 g/mol
LogP0.45
Rot. Bonds1

About 3-[2-(5-amino-2,6-difluorocyclohexa-1,3-dien-1-yl)ethynyl]-5-(aminomethyl)-1-methyl-2H-pyridin-6-amine

3-[2-(5-amino-2,6-difluorocyclohexa-1,3-dien-1-yl)ethynyl]-5-(aminomethyl)-1-methyl-2H-pyridin-6-amine (PubChem CID 142286213) has the molecular formula C15H18F2N4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 3-[2-(5-amino-2,6-difluorocyclohexa-1,3-dien-1-yl)ethynyl]-5-(aminomethyl)-1-methyl-2H-pyridin-6-amine.

Molecular Properties

Compound Name3-[2-(5-amino-2,6-difluorocyclohexa-1,3-dien-1-yl)ethynyl]-5-(aminomethyl)-1-methyl-2H-pyridin-6-amine
PubChem CID142286213
Molecular FormulaC15H18F2N4
Molecular Weight292.33 g/mol
Exact Mass292.15
IUPAC Name3-[2-(5-amino-2,6-difluorocyclohexa-1,3-dien-1-yl)ethynyl]-5-(aminomethyl)-1-methyl-2H-pyridin-6-amine
SMILESCN1CC(C#CC2=C(F)C=CC(N)C2F)=CC(CN)=C1N
InChIInChI=1S/C15H18F2N4/c1-21-8-9(6-10(7-18)15(21)20)2-3-11-12(16)4-5-13(19)14(11)17/h4-6,13-14H,7-8,18-20H2,1H3
InChIKeySGRRNSHTYIMDHL-UHFFFAOYSA-N
XLogP0.45
TPSA81.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-amino-2,6-difluorocyclohexa-1,3-dien-1-yl)ethynyl]-5-(aminomethyl)-1-methyl-2H-pyridin-6-amine?
The IUPAC name of 3-[2-(5-amino-2,6-difluorocyclohexa-1,3-dien-1-yl)ethynyl]-5-(aminomethyl)-1-methyl-2H-pyridin-6-amine (CID 142286213) is 3-[2-(5-amino-2,6-difluorocyclohexa-1,3-dien-1-yl)ethynyl]-5-(aminomethyl)-1-methyl-2H-pyridin-6-amine.
What is the SMILES notation for 3-[2-(5-amino-2,6-difluorocyclohexa-1,3-dien-1-yl)ethynyl]-5-(aminomethyl)-1-methyl-2H-pyridin-6-amine?
The canonical SMILES for 3-[2-(5-amino-2,6-difluorocyclohexa-1,3-dien-1-yl)ethynyl]-5-(aminomethyl)-1-methyl-2H-pyridin-6-amine is CN1CC(C#CC2=C(F)C=CC(N)C2F)=CC(CN)=C1N.
What is the InChIKey of 3-[2-(5-amino-2,6-difluorocyclohexa-1,3-dien-1-yl)ethynyl]-5-(aminomethyl)-1-methyl-2H-pyridin-6-amine?
The InChIKey is SGRRNSHTYIMDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N4/c1-21-8-9(6-10(7-18)15(21)20)2-3-11-12(16)4-5-13(19)14(11)17/h4-6,13-14H,7-8,18-20H2,1H3.
What are the key properties of 3-[2-(5-amino-2,6-difluorocyclohexa-1,3-dien-1-yl)ethynyl]-5-(aminomethyl)-1-methyl-2H-pyridin-6-amine?
3-[2-(5-amino-2,6-difluorocyclohexa-1,3-dien-1-yl)ethynyl]-5-(aminomethyl)-1-methyl-2H-pyridin-6-amine has a molecular weight of 292.33 g/mol, XLogP of 0.45, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-amino-2,6-difluorocyclohexa-1,3-dien-1-yl)ethynyl]-5-(aminomethyl)-1-methyl-2H-pyridin-6-amine is sourced from PubChem (CID 142286213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).