7-[2-[(6-hydroxy-6-methylheptan-2-yl)-(2-phenylethyl)amino]ethyl]-1,3-dimethylpurine-2,6-dione

C25H37N5O3 — CID 3040788

IUPAC7-[2-[(6-hydroxy-6-methylheptan-2-yl)-(2-phenylethyl)amino]ethyl]-1,3-dimethylpurine-2,6-dione
SMILESCC(CCCC(C)(C)O)N(CCc1ccccc1)CCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C25H37N5O3/c1-19(10-9-14-25(2,3)33)29(15-13-20-11-7-6-8-12-20)16-17-30-18-26-22-21(30)23(31)28(5)24(32)27(22)4/h6-8,11-12,18-19,33H,9-10,13-17H2,1-5H3
InChIKeyJHLORYPPELPTBX-UHFFFAOYSA-N
MW455.60 g/mol
LogP2.31
Rot. Bonds11

About 7-[2-[(6-hydroxy-6-methylheptan-2-yl)-(2-phenylethyl)amino]ethyl]-1,3-dimethylpurine-2,6-dione

7-[2-[(6-hydroxy-6-methylheptan-2-yl)-(2-phenylethyl)amino]ethyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 3040788) has the molecular formula C25H37N5O3 and a molecular weight of 455.60 g/mol. Its IUPAC name is 7-[2-[(6-hydroxy-6-methylheptan-2-yl)-(2-phenylethyl)amino]ethyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-[(6-hydroxy-6-methylheptan-2-yl)-(2-phenylethyl)amino]ethyl]-1,3-dimethylpurine-2,6-dione
PubChem CID3040788
Molecular FormulaC25H37N5O3
Molecular Weight455.60 g/mol
Exact Mass455.29
IUPAC Name7-[2-[(6-hydroxy-6-methylheptan-2-yl)-(2-phenylethyl)amino]ethyl]-1,3-dimethylpurine-2,6-dione
SMILESCC(CCCC(C)(C)O)N(CCc1ccccc1)CCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C25H37N5O3/c1-19(10-9-14-25(2,3)33)29(15-13-20-11-7-6-8-12-20)16-17-30-18-26-22-21(30)23(31)28(5)24(32)27(22)4/h6-8,11-12,18-19,33H,9-10,13-17H2,1-5H3
InChIKeyJHLORYPPELPTBX-UHFFFAOYSA-N
XLogP2.31
TPSA85.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-[2-[(6-hydroxy-6-methylheptan-2-yl)-(2-phenylethyl)amino]ethyl]-1,3-dimethylpurine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[(6-hydroxy-6-methylheptan-2-yl)-(2-phenylethyl)amino]ethyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[2-[(6-hydroxy-6-methylheptan-2-yl)-(2-phenylethyl)amino]ethyl]-1,3-dimethylpurine-2,6-dione (CID 3040788) is 7-[2-[(6-hydroxy-6-methylheptan-2-yl)-(2-phenylethyl)amino]ethyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[2-[(6-hydroxy-6-methylheptan-2-yl)-(2-phenylethyl)amino]ethyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[2-[(6-hydroxy-6-methylheptan-2-yl)-(2-phenylethyl)amino]ethyl]-1,3-dimethylpurine-2,6-dione is CC(CCCC(C)(C)O)N(CCc1ccccc1)CCn1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 7-[2-[(6-hydroxy-6-methylheptan-2-yl)-(2-phenylethyl)amino]ethyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is JHLORYPPELPTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O3/c1-19(10-9-14-25(2,3)33)29(15-13-20-11-7-6-8-12-20)16-17-30-18-26-22-21(30)23(31)28(5)24(32)27(22)4/h6-8,11-12,18-19,33H,9-10,13-17H2,1-5H3.
What are the key properties of 7-[2-[(6-hydroxy-6-methylheptan-2-yl)-(2-phenylethyl)amino]ethyl]-1,3-dimethylpurine-2,6-dione?
7-[2-[(6-hydroxy-6-methylheptan-2-yl)-(2-phenylethyl)amino]ethyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 455.60 g/mol, XLogP of 2.31, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(6-hydroxy-6-methylheptan-2-yl)-(2-phenylethyl)amino]ethyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 3040788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).