[1-[bis(2-methylpropyl)amino]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl] benzoate

C25H35N5O4 — CID 11971452

IUPAC[1-[bis(2-methylpropyl)amino]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl] benzoate
SMILESCC(C)CN(CC(C)C)CC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)OC(=O)c1ccccc1
InChIInChI=1S/C25H35N5O4/c1-17(2)12-29(13-18(3)4)14-20(34-24(32)19-10-8-7-9-11-19)15-30-16-26-22-21(30)23(31)28(6)25(33)27(22)5/h7-11,16-18,20H,12-15H2,1-6H3
InChIKeySQBWCQROZHGTAU-UHFFFAOYSA-N
MW469.59 g/mol
LogP2.27
Rot. Bonds10

About [1-[bis(2-methylpropyl)amino]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl] benzoate

[1-[bis(2-methylpropyl)amino]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl] benzoate (PubChem CID 11971452) has the molecular formula C25H35N5O4 and a molecular weight of 469.59 g/mol. Its IUPAC name is [1-[bis(2-methylpropyl)amino]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl] benzoate.

Molecular Properties

Compound Name[1-[bis(2-methylpropyl)amino]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl] benzoate
PubChem CID11971452
Molecular FormulaC25H35N5O4
Molecular Weight469.59 g/mol
Exact Mass469.27
IUPAC Name[1-[bis(2-methylpropyl)amino]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl] benzoate
SMILESCC(C)CN(CC(C)C)CC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)OC(=O)c1ccccc1
InChIInChI=1S/C25H35N5O4/c1-17(2)12-29(13-18(3)4)14-20(34-24(32)19-10-8-7-9-11-19)15-30-16-26-22-21(30)23(31)28(6)25(33)27(22)5/h7-11,16-18,20H,12-15H2,1-6H3
InChIKeySQBWCQROZHGTAU-UHFFFAOYSA-N
XLogP2.27
TPSA91.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [1-[bis(2-methylpropyl)amino]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl] benzoate?
The IUPAC name of [1-[bis(2-methylpropyl)amino]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl] benzoate (CID 11971452) is [1-[bis(2-methylpropyl)amino]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl] benzoate.
What is the SMILES notation for [1-[bis(2-methylpropyl)amino]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl] benzoate?
The canonical SMILES for [1-[bis(2-methylpropyl)amino]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl] benzoate is CC(C)CN(CC(C)C)CC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)OC(=O)c1ccccc1.
What is the InChIKey of [1-[bis(2-methylpropyl)amino]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl] benzoate?
The InChIKey is SQBWCQROZHGTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O4/c1-17(2)12-29(13-18(3)4)14-20(34-24(32)19-10-8-7-9-11-19)15-30-16-26-22-21(30)23(31)28(6)25(33)27(22)5/h7-11,16-18,20H,12-15H2,1-6H3.
What are the key properties of [1-[bis(2-methylpropyl)amino]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl] benzoate?
[1-[bis(2-methylpropyl)amino]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl] benzoate has a molecular weight of 469.59 g/mol, XLogP of 2.27, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[bis(2-methylpropyl)amino]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl] benzoate is sourced from PubChem (CID 11971452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).