7-heptyl-1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]purine-2,6-dione

C21H35N5O2 — CID 3562666

IUPAC7-heptyl-1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]purine-2,6-dione
SMILESCCCCCCCn1c(CN2CCCCC2C)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H35N5O2/c1-5-6-7-8-10-14-26-17(15-25-13-11-9-12-16(25)2)22-19-18(26)20(27)24(4)21(28)23(19)3/h16H,5-15H2,1-4H3
InChIKeySLQFQMJCRXCPGP-UHFFFAOYSA-N
MW389.54 g/mol
LogP2.78
Rot. Bonds8

About 7-heptyl-1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]purine-2,6-dione

7-heptyl-1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]purine-2,6-dione (PubChem CID 3562666) has the molecular formula C21H35N5O2 and a molecular weight of 389.54 g/mol. Its IUPAC name is 7-heptyl-1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name7-heptyl-1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]purine-2,6-dione
PubChem CID3562666
Molecular FormulaC21H35N5O2
Molecular Weight389.54 g/mol
Exact Mass389.28
IUPAC Name7-heptyl-1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]purine-2,6-dione
SMILESCCCCCCCn1c(CN2CCCCC2C)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H35N5O2/c1-5-6-7-8-10-14-26-17(15-25-13-11-9-12-16(25)2)22-19-18(26)20(27)24(4)21(28)23(19)3/h16H,5-15H2,1-4H3
InChIKeySLQFQMJCRXCPGP-UHFFFAOYSA-N
XLogP2.78
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-butyl-1,3-dimethyl-8-[[(2R)-2-methylpiperidin-1-yl]methyl]purine-2,6-dione
CID 7006328
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]purine-2,6-dione
CID 5160964
8-[(2,6-dimethylmorpholin-4-yl)methyl]-7-heptyl-1,3-dimethylpurine-2,6-dione
CID 5129241
1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-octylpurine-2,6-dione
CID 4310898
8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-pentylpurine-2,6-dione
CID 4160515
8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
CID 5310172
8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-7-pentylpurine-2,6-dione
CID 3255105
7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[[(2R)-2-methylpiperidin-1-yl]methyl]purine-2,6-dione
CID 40622651
8-[[(2S)-2-ethylpiperidin-1-yl]methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione
CID 7006090
8-[(4-benzylpiperazin-1-yl)methyl]-7-hexyl-1,3-dimethylpurine-2,6-dione
CID 666712
8-bromo-7-heptyl-1,3-dimethylpurine-2,6-dione
CID 3137699
8-bromo-1,3-dimethyl-7-nonylpurine-2,6-dione
CID 82018549

Frequently Asked Questions

What is the IUPAC name of 7-heptyl-1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]purine-2,6-dione?
The IUPAC name of 7-heptyl-1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]purine-2,6-dione (CID 3562666) is 7-heptyl-1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]purine-2,6-dione.
What is the SMILES notation for 7-heptyl-1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]purine-2,6-dione?
The canonical SMILES for 7-heptyl-1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]purine-2,6-dione is CCCCCCCn1c(CN2CCCCC2C)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 7-heptyl-1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]purine-2,6-dione?
The InChIKey is SLQFQMJCRXCPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2/c1-5-6-7-8-10-14-26-17(15-25-13-11-9-12-16(25)2)22-19-18(26)20(27)24(4)21(28)23(19)3/h16H,5-15H2,1-4H3.
What are the key properties of 7-heptyl-1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]purine-2,6-dione?
7-heptyl-1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]purine-2,6-dione has a molecular weight of 389.54 g/mol, XLogP of 2.78, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-heptyl-1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]purine-2,6-dione is sourced from PubChem (CID 3562666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).