(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;pyrazin-2-amine

C20H23N7 — CID 145084409

IUPAC(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;pyrazin-2-amine
SMILESCc1cc(-c2ccc3c(n2)N[C@H]2CCCN3C2)ccn1.Nc1cnccn1
InChIInChI=1S/C16H18N4.C4H5N3/c1-11-9-12(6-7-17-11)14-4-5-15-16(19-14)18-13-3-2-8-20(15)10-13;5-4-3-6-1-2-7-4/h4-7,9,13H,2-3,8,10H2,1H3,(H,18,19);1-3H,(H2,5,7)/t13-;/m0./s1
InChIKeyFKDMTKYYAUCANN-ZOWNYOTGSA-N
MW361.45 g/mol
LogP2.91
Rot. Bonds1

About (9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;pyrazin-2-amine

(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;pyrazin-2-amine (PubChem CID 145084409) has the molecular formula C20H23N7 and a molecular weight of 361.45 g/mol. Its IUPAC name is (9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;pyrazin-2-amine.

Molecular Properties

Compound Name(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;pyrazin-2-amine
PubChem CID145084409
Molecular FormulaC20H23N7
Molecular Weight361.45 g/mol
Exact Mass361.20
IUPAC Name(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;pyrazin-2-amine
SMILESCc1cc(-c2ccc3c(n2)N[C@H]2CCCN3C2)ccn1.Nc1cnccn1
InChIInChI=1S/C16H18N4.C4H5N3/c1-11-9-12(6-7-17-11)14-4-5-15-16(19-14)18-13-3-2-8-20(15)10-13;5-4-3-6-1-2-7-4/h4-7,9,13H,2-3,8,10H2,1H3,(H,18,19);1-3H,(H2,5,7)/t13-;/m0./s1
InChIKeyFKDMTKYYAUCANN-ZOWNYOTGSA-N
XLogP2.91
TPSA92.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;pyrazin-2-amine?
The IUPAC name of (9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;pyrazin-2-amine (CID 145084409) is (9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;pyrazin-2-amine.
What is the SMILES notation for (9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;pyrazin-2-amine?
The canonical SMILES for (9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;pyrazin-2-amine is Cc1cc(-c2ccc3c(n2)N[C@H]2CCCN3C2)ccn1.Nc1cnccn1.
What is the InChIKey of (9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;pyrazin-2-amine?
The InChIKey is FKDMTKYYAUCANN-ZOWNYOTGSA-N. The full InChI is InChI=1S/C16H18N4.C4H5N3/c1-11-9-12(6-7-17-11)14-4-5-15-16(19-14)18-13-3-2-8-20(15)10-13;5-4-3-6-1-2-7-4/h4-7,9,13H,2-3,8,10H2,1H3,(H,18,19);1-3H,(H2,5,7)/t13-;/m0./s1.
What are the key properties of (9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;pyrazin-2-amine?
(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;pyrazin-2-amine has a molecular weight of 361.45 g/mol, XLogP of 2.91, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;pyrazin-2-amine is sourced from PubChem (CID 145084409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).