1-(6-amino-3-pyridinyl)-3-cyano-2-[(1R,2S,4S)-1-methyl-2-bicyclo[2.2.1]heptanyl]guanidine;hydrochloride

C15H21ClN6 — CID 45260502

IUPAC1-(6-amino-3-pyridinyl)-3-cyano-2-[(1R,2S,4S)-1-methyl-2-bicyclo[2.2.1]heptanyl]guanidine;hydrochloride
SMILESC[C@]12CC[C@H](C[C@@H]1/N=C(\NC#N)Nc1ccc(N)nc1)C2.Cl
InChIInChI=1S/C15H20N6.ClH/c1-15-5-4-10(7-15)6-12(15)21-14(19-9-16)20-11-2-3-13(17)18-8-11;/h2-3,8,10,12H,4-7H2,1H3,(H2,17,18)(H2,19,20,21);1H/t10-,12+,15-;/m1./s1
InChIKeyPHSXGNIETWVSES-YWYUQMMVSA-N
MW320.83 g/mol
LogP2.50
Rot. Bonds2

About 1-(6-amino-3-pyridinyl)-3-cyano-2-[(1R,2S,4S)-1-methyl-2-bicyclo[2.2.1]heptanyl]guanidine;hydrochloride

1-(6-amino-3-pyridinyl)-3-cyano-2-[(1R,2S,4S)-1-methyl-2-bicyclo[2.2.1]heptanyl]guanidine;hydrochloride (PubChem CID 45260502) has the molecular formula C15H21ClN6 and a molecular weight of 320.83 g/mol. Its IUPAC name is 1-(6-amino-3-pyridinyl)-3-cyano-2-[(1R,2S,4S)-1-methyl-2-bicyclo[2.2.1]heptanyl]guanidine;hydrochloride.

Molecular Properties

Compound Name1-(6-amino-3-pyridinyl)-3-cyano-2-[(1R,2S,4S)-1-methyl-2-bicyclo[2.2.1]heptanyl]guanidine;hydrochloride
PubChem CID45260502
Molecular FormulaC15H21ClN6
Molecular Weight320.83 g/mol
Exact Mass320.15
IUPAC Name1-(6-amino-3-pyridinyl)-3-cyano-2-[(1R,2S,4S)-1-methyl-2-bicyclo[2.2.1]heptanyl]guanidine;hydrochloride
SMILESC[C@]12CC[C@H](C[C@@H]1/N=C(\NC#N)Nc1ccc(N)nc1)C2.Cl
InChIInChI=1S/C15H20N6.ClH/c1-15-5-4-10(7-15)6-12(15)21-14(19-9-16)20-11-2-3-13(17)18-8-11;/h2-3,8,10,12H,4-7H2,1H3,(H2,17,18)(H2,19,20,21);1H/t10-,12+,15-;/m1./s1
InChIKeyPHSXGNIETWVSES-YWYUQMMVSA-N
XLogP2.50
TPSA99.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.83
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-3-pyridinyl)-3-cyano-2-[(1R,2S,4S)-1-methyl-2-bicyclo[2.2.1]heptanyl]guanidine;hydrochloride?
The IUPAC name of 1-(6-amino-3-pyridinyl)-3-cyano-2-[(1R,2S,4S)-1-methyl-2-bicyclo[2.2.1]heptanyl]guanidine;hydrochloride (CID 45260502) is 1-(6-amino-3-pyridinyl)-3-cyano-2-[(1R,2S,4S)-1-methyl-2-bicyclo[2.2.1]heptanyl]guanidine;hydrochloride.
What is the SMILES notation for 1-(6-amino-3-pyridinyl)-3-cyano-2-[(1R,2S,4S)-1-methyl-2-bicyclo[2.2.1]heptanyl]guanidine;hydrochloride?
The canonical SMILES for 1-(6-amino-3-pyridinyl)-3-cyano-2-[(1R,2S,4S)-1-methyl-2-bicyclo[2.2.1]heptanyl]guanidine;hydrochloride is C[C@]12CC[C@H](C[C@@H]1/N=C(\NC#N)Nc1ccc(N)nc1)C2.Cl.
What is the InChIKey of 1-(6-amino-3-pyridinyl)-3-cyano-2-[(1R,2S,4S)-1-methyl-2-bicyclo[2.2.1]heptanyl]guanidine;hydrochloride?
The InChIKey is PHSXGNIETWVSES-YWYUQMMVSA-N. The full InChI is InChI=1S/C15H20N6.ClH/c1-15-5-4-10(7-15)6-12(15)21-14(19-9-16)20-11-2-3-13(17)18-8-11;/h2-3,8,10,12H,4-7H2,1H3,(H2,17,18)(H2,19,20,21);1H/t10-,12+,15-;/m1./s1.
What are the key properties of 1-(6-amino-3-pyridinyl)-3-cyano-2-[(1R,2S,4S)-1-methyl-2-bicyclo[2.2.1]heptanyl]guanidine;hydrochloride?
1-(6-amino-3-pyridinyl)-3-cyano-2-[(1R,2S,4S)-1-methyl-2-bicyclo[2.2.1]heptanyl]guanidine;hydrochloride has a molecular weight of 320.83 g/mol, XLogP of 2.50, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-3-pyridinyl)-3-cyano-2-[(1R,2S,4S)-1-methyl-2-bicyclo[2.2.1]heptanyl]guanidine;hydrochloride is sourced from PubChem (CID 45260502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).