[(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

C20H28N6O — CID 165424480

IUPAC[(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
SMILESCC[C@]1(CO)C[C@H]2CC[C@@H]1N2Cc1nc(N)nc(Nc2cccc(C)c2)n1
InChIInChI=1S/C20H28N6O/c1-3-20(12-27)10-15-7-8-16(20)26(15)11-17-23-18(21)25-19(24-17)22-14-6-4-5-13(2)9-14/h4-6,9,15-16,27H,3,7-8,10-12H2,1-2H3,(H3,21,22,23,24,25)/t15-,16+,20-/m1/s1
InChIKeyYNFFPKDZCHTPDD-GQIGUUNPSA-N
MW368.49 g/mol
LogP2.63
Rot. Bonds6

About [(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

[(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 (PubChem CID 165424480) has the molecular formula C20H28N6O and a molecular weight of 368.49 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID165424480
Molecular FormulaC20H28N6O
Molecular Weight368.49 g/mol
Exact Mass368.23
IUPAC Name[(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
SMILESCC[C@]1(CO)C[C@H]2CC[C@@H]1N2Cc1nc(N)nc(Nc2cccc(C)c2)n1
InChIInChI=1S/C20H28N6O/c1-3-20(12-27)10-15-7-8-16(20)26(15)11-17-23-18(21)25-19(24-17)22-14-6-4-5-13(2)9-14/h4-6,9,15-16,27H,3,7-8,10-12H2,1-2H3,(H3,21,22,23,24,25)/t15-,16+,20-/m1/s1
InChIKeyYNFFPKDZCHTPDD-GQIGUUNPSA-N
XLogP2.63
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(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 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
[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
(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
[(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
2-N-(3-methylphenyl)-6-[(4-phenylpiperazin-1-ium-1-yl)methyl]-1,3,5-triazine-2,4-diamine
CID 6987526
6-[[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 95713138
(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
2-N,2-N-diethyl-4-N-(3-methylphenyl)-1,3,5-triazine-2,4,6-triamine
CID 80755464
2-N-(3-methylphenyl)-6-[[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]-1,3,5-triazine-2,4-diamine
CID 134708244
(4-amino-6-anilino-1,3,5-triazin-2-yl)methanol
CID 117058513
6-methoxy-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 80754961
2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(3-methylphenyl)acetamide
CID 8970967

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[C@]1(CO)C[C@H]2CC[C@@H]1N2Cc1nc(N)nc(Nc2cccc(C)c2)n1.
What is the InChIKey of [(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?
The InChIKey is YNFFPKDZCHTPDD-GQIGUUNPSA-N. The full InChI is InChI=1S/C20H28N6O/c1-3-20(12-27)10-15-7-8-16(20)26(15)11-17-23-18(21)25-19(24-17)22-14-6-4-5-13(2)9-14/h4-6,9,15-16,27H,3,7-8,10-12H2,1-2H3,(H3,21,22,23,24,25)/t15-,16+,20-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 368.49 g/mol, XLogP of 2.63, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 165424480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).