(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

C21H29N7O — CID 135110175

IUPAC(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
SMILESCc1cccc(Nc2nc(N)nc(CN(C)[C@@H]3C[C@@H]4CC(=O)N(C)C[C@@H]4C3)n2)c1
InChIInChI=1S/C21H29N7O/c1-13-5-4-6-16(7-13)23-21-25-18(24-20(22)26-21)12-27(2)17-8-14-10-19(29)28(3)11-15(14)9-17/h4-7,14-15,17H,8-12H2,1-3H3,(H3,22,23,24,25,26)/t14-,15+,17-/m1/s1
InChIKeyUZQZQTMUOKGQHD-HLLBOEOZSA-N
MW395.51 g/mol
LogP2.19
Rot. Bonds5

About (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

(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 (PubChem CID 135110175) has the molecular formula C21H29N7O and a molecular weight of 395.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135110175
Molecular FormulaC21H29N7O
Molecular Weight395.51 g/mol
Exact Mass395.24
IUPAC Name(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
SMILESCc1cccc(Nc2nc(N)nc(CN(C)[C@@H]3C[C@@H]4CC(=O)N(C)C[C@@H]4C3)n2)c1
InChIInChI=1S/C21H29N7O/c1-13-5-4-6-16(7-13)23-21-25-18(24-20(22)26-21)12-27(2)17-8-14-10-19(29)28(3)11-15(14)9-17/h4-7,14-15,17H,8-12H2,1-3H3,(H3,22,23,24,25,26)/t14-,15+,17-/m1/s1
InChIKeyUZQZQTMUOKGQHD-HLLBOEOZSA-N
XLogP2.19
TPSA100.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Launch Full Analysis

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-[[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]-1,3,5-triazine-2,4-diamine
CID 134708244
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
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-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]-1,3,5-triazine-2,4-diamine
CID 134696973
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
N-[(4aR,6R,7aR)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-3-(aminomethyl)-N-methylbenzamide
CID 134711871
(4aS,6S,7aS)-6-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one
CID 162627019
6-[[cyclohexyl(methyl)amino]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 78820252
6-methoxy-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 80754961

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cccc(Nc2nc(N)nc(CN(C)[C@@H]3C[C@@H]4CC(=O)N(C)C[C@@H]4C3)n2)c1.
What is the InChIKey of (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?
The InChIKey is UZQZQTMUOKGQHD-HLLBOEOZSA-N. The full InChI is InChI=1S/C21H29N7O/c1-13-5-4-6-16(7-13)23-21-25-18(24-20(22)26-21)12-27(2)17-8-14-10-19(29)28(3)11-15(14)9-17/h4-7,14-15,17H,8-12H2,1-3H3,(H3,22,23,24,25,26)/t14-,15+,17-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 395.51 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135110175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).