7-butyl-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione

C22H30N6O2 — CID 2991558

IUPAC7-butyl-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione
SMILESCCCCn1c(CN2CCN(c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C22H30N6O2/c1-4-5-11-28-18(23-20-19(28)21(29)25(3)22(30)24(20)2)16-26-12-14-27(15-13-26)17-9-7-6-8-10-17/h6-10H,4-5,11-16H2,1-3H3
InChIKeyRAYNTYDCGPEYPU-UHFFFAOYSA-N
MW410.52 g/mol
LogP1.56
Rot. Bonds6

About 7-butyl-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione

7-butyl-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione (PubChem CID 2991558) has the molecular formula C22H30N6O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 7-butyl-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name7-butyl-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione
PubChem CID2991558
Molecular FormulaC22H30N6O2
Molecular Weight410.52 g/mol
Exact Mass410.24
IUPAC Name7-butyl-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione
SMILESCCCCn1c(CN2CCN(c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C22H30N6O2/c1-4-5-11-28-18(23-20-19(28)21(29)25(3)22(30)24(20)2)16-26-12-14-27(15-13-26)17-9-7-6-8-10-17/h6-10H,4-5,11-16H2,1-3H3
InChIKeyRAYNTYDCGPEYPU-UHFFFAOYSA-N
XLogP1.56
TPSA68.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-butyl-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione?
The IUPAC name of 7-butyl-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione (CID 2991558) is 7-butyl-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione.
What is the SMILES notation for 7-butyl-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione?
The canonical SMILES for 7-butyl-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione is CCCCn1c(CN2CCN(c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 7-butyl-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione?
The InChIKey is RAYNTYDCGPEYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2/c1-4-5-11-28-18(23-20-19(28)21(29)25(3)22(30)24(20)2)16-26-12-14-27(15-13-26)17-9-7-6-8-10-17/h6-10H,4-5,11-16H2,1-3H3.
What are the key properties of 7-butyl-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione?
7-butyl-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione has a molecular weight of 410.52 g/mol, XLogP of 1.56, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione is sourced from PubChem (CID 2991558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).