[(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

C20H26N6O2 — CID 163307359

IUPAC[(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
SMILESCc1cccc(Nc2nc(N)nc(CN3C[C@H]4[C@@H](CO)[C@@H]5CC[C@@]4(C3)O5)n2)c1
InChIInChI=1S/C20H26N6O2/c1-12-3-2-4-13(7-12)22-19-24-17(23-18(21)25-19)9-26-8-15-14(10-27)16-5-6-20(15,11-26)28-16/h2-4,7,14-16,27H,5-6,8-11H2,1H3,(H3,21,22,23,24,25)/t14-,15+,16+,20+/m1/s1
InChIKeyQRULRSBVLHYAOX-OLPIVMHESA-N
MW382.47 g/mol
LogP1.48
Rot. Bonds5

About [(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

[(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 (PubChem CID 163307359) has the molecular formula C20H26N6O2 and a molecular weight of 382.47 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163307359
Molecular FormulaC20H26N6O2
Molecular Weight382.47 g/mol
Exact Mass382.21
IUPAC Name[(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
SMILESCc1cccc(Nc2nc(N)nc(CN3C[C@H]4[C@@H](CO)[C@@H]5CC[C@@]4(C3)O5)n2)c1
InChIInChI=1S/C20H26N6O2/c1-12-3-2-4-13(7-12)22-19-24-17(23-18(21)25-19)9-26-8-15-14(10-27)16-5-6-20(15,11-26)28-16/h2-4,7,14-16,27H,5-6,8-11H2,1H3,(H3,21,22,23,24,25)/t14-,15+,16+,20+/m1/s1
InChIKeyQRULRSBVLHYAOX-OLPIVMHESA-N
XLogP1.48
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(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 with MolForge

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Related Compounds

[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
2-N-(3-methylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine
CID 667134
(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
(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
[(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,2-N-diethyl-4-N-(3-methylphenyl)-1,3,5-triazine-2,4,6-triamine
CID 80755464
6-[(4-benzylpiperazin-1-yl)methyl]-2-N-(3-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 3162730
(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
4-N-[[(1S,5S,6R,7R)-3-benzyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzene-1,4-dicarboxamide
CID 155499567
6-methoxy-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 80754961

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1cccc(Nc2nc(N)nc(CN3C[C@H]4[C@@H](CO)[C@@H]5CC[C@@]4(C3)O5)n2)c1.
What is the InChIKey of [(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?
The InChIKey is QRULRSBVLHYAOX-OLPIVMHESA-N. The full InChI is InChI=1S/C20H26N6O2/c1-12-3-2-4-13(7-12)22-19-24-17(23-18(21)25-19)9-26-8-15-14(10-27)16-5-6-20(15,11-26)28-16/h2-4,7,14-16,27H,5-6,8-11H2,1H3,(H3,21,22,23,24,25)/t14-,15+,16+,20+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 382.47 g/mol, XLogP of 1.48, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163307359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).