tert-butyl N-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]-N-ethylcarbamate

C29H43N7O4 — CID 175438234

IUPACtert-butyl N-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]-N-ethylcarbamate
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN4CCC(N(CC)C(=O)OC(C)(C)C)CC4)cc3)c2n1
InChIInChI=1S/C29H43N7O4/c1-6-8-17-39-26-32-24(30)23-25(33-26)36(27(37)31-23)19-21-11-9-20(10-12-21)18-34-15-13-22(14-16-34)35(7-2)28(38)40-29(3,4)5/h9-12,22H,6-8,13-19H2,1-5H3,(H,31,37)(H2,30,32,33)
InChIKeyDBAKSKMPIAYWOU-UHFFFAOYSA-N
MW553.71 g/mol
LogP4.15
Rot. Bonds10

About tert-butyl N-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]-N-ethylcarbamate

tert-butyl N-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]-N-ethylcarbamate (PubChem CID 175438234) has the molecular formula C29H43N7O4 and a molecular weight of 553.71 g/mol. Its IUPAC name is tert-butyl N-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]-N-ethylcarbamate
PubChem CID175438234
Molecular FormulaC29H43N7O4
Molecular Weight553.71 g/mol
Exact Mass553.34
IUPAC Nametert-butyl N-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]-N-ethylcarbamate
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN4CCC(N(CC)C(=O)OC(C)(C)C)CC4)cc3)c2n1
InChIInChI=1S/C29H43N7O4/c1-6-8-17-39-26-32-24(30)23-25(33-26)36(27(37)31-23)19-21-11-9-20(10-12-21)18-34-15-13-22(14-16-34)35(7-2)28(38)40-29(3,4)5/h9-12,22H,6-8,13-19H2,1-5H3,(H,31,37)(H2,30,32,33)
InChIKeyDBAKSKMPIAYWOU-UHFFFAOYSA-N
XLogP4.15
TPSA131.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.71
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-amino-2-butoxy-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 25073642
N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]-3-(methylamino)propanamide
CID 162737117
6-amino-9-[[4-[[4-(4-aminophenyl)piperidin-1-yl]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one;4-piperidin-4-ylaniline
CID 165101084
5-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]pyrazine-2-carboxamide
CID 162737193
2-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]acetamide;4-methylaniline
CID 162737219
tert-butyl N-[2-[1-[[4-[[2-butoxy-6-(butoxycarbonylamino)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]piperidin-4-yl]ethyl]carbamate
CID 162737130
2-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]acetamide;2-aminooxy-N-butylacetamide
CID 162737260
6-amino-9-[[4-[[bis[2-(diethylamino)ethyl]amino]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one
CID 25072723
4-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]-3-methoxybenzamide
CID 162390747
[4-[(2S)-2-amino-3-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethylamino]-3-oxopropyl]phenyl] dihydrogen phosphate
CID 169002253
1-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 59382500
(2S)-2-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]-3-[4-[[4-(aminooxymethyl)triazol-1-yl]methyl]phenyl]propanamide
CID 169002266

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]-N-ethylcarbamate (CID 175438234) is tert-butyl N-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]-N-ethylcarbamate is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN4CCC(N(CC)C(=O)OC(C)(C)C)CC4)cc3)c2n1.
What is the InChIKey of tert-butyl N-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]-N-ethylcarbamate?
The InChIKey is DBAKSKMPIAYWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N7O4/c1-6-8-17-39-26-32-24(30)23-25(33-26)36(27(37)31-23)19-21-11-9-20(10-12-21)18-34-15-13-22(14-16-34)35(7-2)28(38)40-29(3,4)5/h9-12,22H,6-8,13-19H2,1-5H3,(H,31,37)(H2,30,32,33).
What are the key properties of tert-butyl N-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]-N-ethylcarbamate?
tert-butyl N-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]-N-ethylcarbamate has a molecular weight of 553.71 g/mol, XLogP of 4.15, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]-N-ethylcarbamate is sourced from PubChem (CID 175438234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).