8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione

C22H29N5O2 — CID 1397583

IUPAC8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
SMILESCc1cccc(Cn2c(N3C[C@@H](C)C[C@H](C)C3)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C22H29N5O2/c1-14-7-6-8-17(10-14)13-27-18-19(24(4)22(29)25(5)20(18)28)23-21(27)26-11-15(2)9-16(3)12-26/h6-8,10,15-16H,9,11-13H2,1-5H3/t15-,16-/m0/s1
InChIKeyNPTYGDHXQCKNRA-HOTGVXAUSA-N
MW395.51 g/mol
LogP2.27
Rot. Bonds3

About 8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione

8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione (PubChem CID 1397583) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
PubChem CID1397583
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
SMILESCc1cccc(Cn2c(N3C[C@@H](C)C[C@H](C)C3)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C22H29N5O2/c1-14-7-6-8-17(10-14)13-27-18-19(24(4)22(29)25(5)20(18)28)23-21(27)26-11-15(2)9-16(3)12-26/h6-8,10,15-16H,9,11-13H2,1-5H3/t15-,16-/m0/s1
InChIKeyNPTYGDHXQCKNRA-HOTGVXAUSA-N
XLogP2.27
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione with MolForge

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Related Compounds

8-(azepan-1-yl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 983107
7-[(2-chlorophenyl)methyl]-8-(3,5-dimethylpiperidin-1-yl)-1,3-dimethylpurine-2,6-dione
CID 5096851
8-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 25346307
8-(4-benzoylpiperazin-1-yl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 17071977
1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-propan-2-ylsulfanylpurine-2,6-dione
CID 983304
N-cyclopropyl-4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide
CID 17071947
8-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 17071982
8-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-dimethyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione
CID 40622641
1,3-dimethyl-9-[(3-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 155559203
(4S)-3,4,7,9-tetramethyl-1-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40509690
8-(1-hydroxypentyl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 118033717
8-[(2R)-2-hydroxypropyl]sulfanyl-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 986829

Frequently Asked Questions

What is the IUPAC name of 8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?
The IUPAC name of 8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione (CID 1397583) is 8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?
The canonical SMILES for 8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione is Cc1cccc(Cn2c(N3C[C@@H](C)C[C@H](C)C3)nc3c2c(=O)n(C)c(=O)n3C)c1.
What is the InChIKey of 8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?
The InChIKey is NPTYGDHXQCKNRA-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-14-7-6-8-17(10-14)13-27-18-19(24(4)22(29)25(5)20(18)28)23-21(27)26-11-15(2)9-16(3)12-26/h6-8,10,15-16H,9,11-13H2,1-5H3/t15-,16-/m0/s1.
What are the key properties of 8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?
8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione has a molecular weight of 395.51 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 1397583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).