(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

C17H20N6O2 — CID 164690941

IUPAC(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
SMILESCc1cccc(Nc2nc(N)nc(CN3C[C@@H]4COC(=O)[C@@H]4C3)n2)c1
InChIInChI=1S/C17H20N6O2/c1-10-3-2-4-12(5-10)19-17-21-14(20-16(18)22-17)8-23-6-11-9-25-15(24)13(11)7-23/h2-5,11,13H,6-9H2,1H3,(H3,18,19,20,21,22)/t11-,13-/m1/s1
InChIKeySFYWGYKNQOIKKZ-DGCLKSJQSA-N
MW340.39 g/mol
LogP1.11
Rot. Bonds4

About (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

(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 (PubChem CID 164690941) has the molecular formula C17H20N6O2 and a molecular weight of 340.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID164690941
Molecular FormulaC17H20N6O2
Molecular Weight340.39 g/mol
Exact Mass340.16
IUPAC Name(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
SMILESCc1cccc(Nc2nc(N)nc(CN3C[C@@H]4COC(=O)[C@@H]4C3)n2)c1
InChIInChI=1S/C17H20N6O2/c1-10-3-2-4-12(5-10)19-17-21-14(20-16(18)22-17)8-23-6-11-9-25-15(24)13(11)7-23/h2-5,11,13H,6-9H2,1H3,(H3,18,19,20,21,22)/t11-,13-/m1/s1
InChIKeySFYWGYKNQOIKKZ-DGCLKSJQSA-N
XLogP1.11
TPSA106.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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
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
[(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
(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
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
[(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-[(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
2-N,2-N-diethyl-4-N-(3-methylphenyl)-1,3,5-triazine-2,4,6-triamine
CID 80755464

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cccc(Nc2nc(N)nc(CN3C[C@@H]4COC(=O)[C@@H]4C3)n2)c1.
What is the InChIKey of (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?
The InChIKey is SFYWGYKNQOIKKZ-DGCLKSJQSA-N. The full InChI is InChI=1S/C17H20N6O2/c1-10-3-2-4-12(5-10)19-17-21-14(20-16(18)22-17)8-23-6-11-9-25-15(24)13(11)7-23/h2-5,11,13H,6-9H2,1H3,(H3,18,19,20,21,22)/t11-,13-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 340.39 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 164690941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).