1-[(3-bromophenyl)methyl]-3,7-dimethyl-8-piperidin-1-ylpurine-2,6-dione

C19H22BrN5O2 — CID 651123

IUPAC1-[(3-bromophenyl)methyl]-3,7-dimethyl-8-piperidin-1-ylpurine-2,6-dione
SMILESCn1c(N2CCCCC2)nc2c1c(=O)n(Cc1cccc(Br)c1)c(=O)n2C
InChIInChI=1S/C19H22BrN5O2/c1-22-15-16(21-18(22)24-9-4-3-5-10-24)23(2)19(27)25(17(15)26)12-13-7-6-8-14(20)11-13/h6-8,11H,3-5,9-10,12H2,1-2H3
InChIKeyVIVQRWZJOFSTIS-UHFFFAOYSA-N
MW432.32 g/mol
LogP2.23
Rot. Bonds3

About 1-[(3-bromophenyl)methyl]-3,7-dimethyl-8-piperidin-1-ylpurine-2,6-dione

1-[(3-bromophenyl)methyl]-3,7-dimethyl-8-piperidin-1-ylpurine-2,6-dione (PubChem CID 651123) has the molecular formula C19H22BrN5O2 and a molecular weight of 432.32 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-3,7-dimethyl-8-piperidin-1-ylpurine-2,6-dione.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-3,7-dimethyl-8-piperidin-1-ylpurine-2,6-dione
PubChem CID651123
Molecular FormulaC19H22BrN5O2
Molecular Weight432.32 g/mol
Exact Mass431.10
IUPAC Name1-[(3-bromophenyl)methyl]-3,7-dimethyl-8-piperidin-1-ylpurine-2,6-dione
SMILESCn1c(N2CCCCC2)nc2c1c(=O)n(Cc1cccc(Br)c1)c(=O)n2C
InChIInChI=1S/C19H22BrN5O2/c1-22-15-16(21-18(22)24-9-4-3-5-10-24)23(2)19(27)25(17(15)26)12-13-7-6-8-14(20)11-13/h6-8,11H,3-5,9-10,12H2,1-2H3
InChIKeyVIVQRWZJOFSTIS-UHFFFAOYSA-N
XLogP2.23
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.32
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-3,7-dimethyl-8-piperidin-1-ylpurine-2,6-dione?
The IUPAC name of 1-[(3-bromophenyl)methyl]-3,7-dimethyl-8-piperidin-1-ylpurine-2,6-dione (CID 651123) is 1-[(3-bromophenyl)methyl]-3,7-dimethyl-8-piperidin-1-ylpurine-2,6-dione.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-3,7-dimethyl-8-piperidin-1-ylpurine-2,6-dione?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-3,7-dimethyl-8-piperidin-1-ylpurine-2,6-dione is Cn1c(N2CCCCC2)nc2c1c(=O)n(Cc1cccc(Br)c1)c(=O)n2C.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-3,7-dimethyl-8-piperidin-1-ylpurine-2,6-dione?
The InChIKey is VIVQRWZJOFSTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN5O2/c1-22-15-16(21-18(22)24-9-4-3-5-10-24)23(2)19(27)25(17(15)26)12-13-7-6-8-14(20)11-13/h6-8,11H,3-5,9-10,12H2,1-2H3.
What are the key properties of 1-[(3-bromophenyl)methyl]-3,7-dimethyl-8-piperidin-1-ylpurine-2,6-dione?
1-[(3-bromophenyl)methyl]-3,7-dimethyl-8-piperidin-1-ylpurine-2,6-dione has a molecular weight of 432.32 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-3,7-dimethyl-8-piperidin-1-ylpurine-2,6-dione is sourced from PubChem (CID 651123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).