N-[2-[[7-[2-(tert-butylamino)-2-oxoethyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]pentanamide

C20H33N7O4 — CID 3226588

IUPACN-[2-[[7-[2-(tert-butylamino)-2-oxoethyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]pentanamide
SMILESCCCCC(=O)NCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(=O)NC(C)(C)C
InChIInChI=1S/C20H33N7O4/c1-7-8-9-13(28)21-10-11-22-18-23-16-15(17(30)26(6)19(31)25(16)5)27(18)12-14(29)24-20(2,3)4/h7-12H2,1-6H3,(H,21,28)(H,22,23)(H,24,29)
InChIKeyBDIIXRNRGBUABZ-UHFFFAOYSA-N
MW435.53 g/mol
LogP0.07
Rot. Bonds9

About N-[2-[[7-[2-(tert-butylamino)-2-oxoethyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]pentanamide

N-[2-[[7-[2-(tert-butylamino)-2-oxoethyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]pentanamide (PubChem CID 3226588) has the molecular formula C20H33N7O4 and a molecular weight of 435.53 g/mol. Its IUPAC name is N-[2-[[7-[2-(tert-butylamino)-2-oxoethyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]pentanamide.

Molecular Properties

Compound NameN-[2-[[7-[2-(tert-butylamino)-2-oxoethyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]pentanamide
PubChem CID3226588
Molecular FormulaC20H33N7O4
Molecular Weight435.53 g/mol
Exact Mass435.26
IUPAC NameN-[2-[[7-[2-(tert-butylamino)-2-oxoethyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]pentanamide
SMILESCCCCC(=O)NCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(=O)NC(C)(C)C
InChIInChI=1S/C20H33N7O4/c1-7-8-9-13(28)21-10-11-22-18-23-16-15(17(30)26(6)19(31)25(16)5)27(18)12-14(29)24-20(2,3)4/h7-12H2,1-6H3,(H,21,28)(H,22,23)(H,24,29)
InChIKeyBDIIXRNRGBUABZ-UHFFFAOYSA-N
XLogP0.07
TPSA132.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[7-[2-(tert-butylamino)-2-oxoethyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]pentanamide?
The IUPAC name of N-[2-[[7-[2-(tert-butylamino)-2-oxoethyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]pentanamide (CID 3226588) is N-[2-[[7-[2-(tert-butylamino)-2-oxoethyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]pentanamide.
What is the SMILES notation for N-[2-[[7-[2-(tert-butylamino)-2-oxoethyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]pentanamide?
The canonical SMILES for N-[2-[[7-[2-(tert-butylamino)-2-oxoethyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]pentanamide is CCCCC(=O)NCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(=O)NC(C)(C)C.
What is the InChIKey of N-[2-[[7-[2-(tert-butylamino)-2-oxoethyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]pentanamide?
The InChIKey is BDIIXRNRGBUABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N7O4/c1-7-8-9-13(28)21-10-11-22-18-23-16-15(17(30)26(6)19(31)25(16)5)27(18)12-14(29)24-20(2,3)4/h7-12H2,1-6H3,(H,21,28)(H,22,23)(H,24,29).
What are the key properties of N-[2-[[7-[2-(tert-butylamino)-2-oxoethyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]pentanamide?
N-[2-[[7-[2-(tert-butylamino)-2-oxoethyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]pentanamide has a molecular weight of 435.53 g/mol, XLogP of 0.07, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[7-[2-(tert-butylamino)-2-oxoethyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]pentanamide is sourced from PubChem (CID 3226588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).