(1S,5R)-3-[[4-amino-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

C19H25N7O — CID 70728127

IUPAC(1S,5R)-3-[[4-amino-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCc1cccc(Nc2nc(N)nc(CN3C[C@@H]4CC[C@H](C3)N(C)C4=O)n2)c1
InChIInChI=1S/C19H25N7O/c1-12-4-3-5-14(8-12)21-19-23-16(22-18(20)24-19)11-26-9-13-6-7-15(10-26)25(2)17(13)27/h3-5,8,13,15H,6-7,9-11H2,1-2H3,(H3,20,21,22,23,24)/t13-,15+/m0/s1
InChIKeyUENQVNLIEAIXAN-DZGCQCFKSA-N
MW367.46 g/mol
LogP1.56
Rot. Bonds4

About (1S,5R)-3-[[4-amino-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

(1S,5R)-3-[[4-amino-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 70728127) has the molecular formula C19H25N7O and a molecular weight of 367.46 g/mol. Its IUPAC name is (1S,5R)-3-[[4-amino-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-3-[[4-amino-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID70728127
Molecular FormulaC19H25N7O
Molecular Weight367.46 g/mol
Exact Mass367.21
IUPAC Name(1S,5R)-3-[[4-amino-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCc1cccc(Nc2nc(N)nc(CN3C[C@@H]4CC[C@H](C3)N(C)C4=O)n2)c1
InChIInChI=1S/C19H25N7O/c1-12-4-3-5-14(8-12)21-19-23-16(22-18(20)24-19)11-26-9-13-6-7-15(10-26)25(2)17(13)27/h3-5,8,13,15H,6-7,9-11H2,1-2H3,(H3,20,21,22,23,24)/t13-,15+/m0/s1
InChIKeyUENQVNLIEAIXAN-DZGCQCFKSA-N
XLogP1.56
TPSA100.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.46
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S,5R)-3-[[4-amino-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one with MolForge

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Related Compounds

2-N-(3-methylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine
CID 667134
(3aS,6aR)-5-[[4-amino-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one
CID 164690941
(4aR,6R,7aR)-6-[[4-amino-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one
CID 135110175
[5-[[4-amino-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol
CID 138381705
[(1R,5R,6S,7S)-3-[[4-amino-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol
CID 163307359
[(1S,2S,4R)-7-[[4-amino-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol
CID 165424480
6-[[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 95713138
2-N-(3-methylphenyl)-6-[(4-phenylpiperazin-1-ium-1-yl)methyl]-1,3,5-triazine-2,4-diamine
CID 6987526
2-N-(3-methylphenyl)-6-[[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]-1,3,5-triazine-2,4-diamine
CID 134708244
6-[(4-benzylpiperazin-1-yl)methyl]-2-N-(3-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 3162730
(3aS,7aS)-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 9298788
6-methoxy-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 80754961

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[[4-amino-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-3-[[4-amino-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 70728127) is (1S,5R)-3-[[4-amino-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-3-[[4-amino-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-3-[[4-amino-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one is Cc1cccc(Nc2nc(N)nc(CN3C[C@@H]4CC[C@H](C3)N(C)C4=O)n2)c1.
What is the InChIKey of (1S,5R)-3-[[4-amino-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is UENQVNLIEAIXAN-DZGCQCFKSA-N. The full InChI is InChI=1S/C19H25N7O/c1-12-4-3-5-14(8-12)21-19-23-16(22-18(20)24-19)11-26-9-13-6-7-15(10-26)25(2)17(13)27/h3-5,8,13,15H,6-7,9-11H2,1-2H3,(H3,20,21,22,23,24)/t13-,15+/m0/s1.
What are the key properties of (1S,5R)-3-[[4-amino-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-3-[[4-amino-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 367.46 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[[4-amino-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 70728127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).