tert-butyl N-[6-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methylamino]hexyl]carbamate

C28H43N7O4 — CID 162737125

IUPACtert-butyl N-[6-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methylamino]hexyl]carbamate
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CNCCCCCCNC(=O)OC(C)(C)C)cc3)c2n1
InChIInChI=1S/C28H43N7O4/c1-5-6-17-38-25-33-23(29)22-24(34-25)35(26(36)32-22)19-21-13-11-20(12-14-21)18-30-15-9-7-8-10-16-31-27(37)39-28(2,3)4/h11-14,30H,5-10,15-19H2,1-4H3,(H,31,37)(H,32,36)(H2,29,33,34)
InChIKeyXRZQEBOXHUWQOQ-UHFFFAOYSA-N
MW541.70 g/mol
LogP4.10
Rot. Bonds15

About tert-butyl N-[6-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methylamino]hexyl]carbamate

tert-butyl N-[6-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methylamino]hexyl]carbamate (PubChem CID 162737125) has the molecular formula C28H43N7O4 and a molecular weight of 541.70 g/mol. Its IUPAC name is tert-butyl N-[6-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methylamino]hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methylamino]hexyl]carbamate
PubChem CID162737125
Molecular FormulaC28H43N7O4
Molecular Weight541.70 g/mol
Exact Mass541.34
IUPAC Nametert-butyl N-[6-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methylamino]hexyl]carbamate
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CNCCCCCCNC(=O)OC(C)(C)C)cc3)c2n1
InChIInChI=1S/C28H43N7O4/c1-5-6-17-38-25-33-23(29)22-24(34-25)35(26(36)32-22)19-21-13-11-20(12-14-21)18-30-15-9-7-8-10-16-31-27(37)39-28(2,3)4/h11-14,30H,5-10,15-19H2,1-4H3,(H,31,37)(H,32,36)(H2,29,33,34)
InChIKeyXRZQEBOXHUWQOQ-UHFFFAOYSA-N
XLogP4.10
TPSA149.18 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.70
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[6-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methylamino]hexyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]-3-(5-amino-6-oxoheptyl)urea
CID 158389294
4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[2-(2-aminoethoxy)ethyl]benzamide
CID 163263432
6-amino-9-[[5-[(3-aminopropylamino)methyl]-2-pyridinyl]methyl]-2-butoxy-7H-purin-8-one
CID 156596144
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
6-amino-9-[[6-[[(4-aminophenyl)methylamino]methyl]-3-pyridinyl]methyl]-2-butoxy-7H-purin-8-one
CID 156596153
ethyl N-[4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methylamino]butyl]carbamate
CID 176767198
6-amino-2-butoxy-9-[[6-[(2-methoxyethylamino)methyl]-3-pyridinyl]methyl]-7H-purin-8-one
CID 156596149
methyl 2-[3-[[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butylamino]methyl]phenyl]acetate
CID 11612236
6-amino-2-butoxy-9-[(4-isocyanatophenyl)methyl]-7H-purin-8-one;1-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]-3-(5-amino-6-oxoheptyl)urea
CID 159967006
N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]acetamide;ethane
CID 145310401
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
6-amino-2-butoxy-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 25073642

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methylamino]hexyl]carbamate?
The IUPAC name of tert-butyl N-[6-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methylamino]hexyl]carbamate (CID 162737125) is tert-butyl N-[6-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methylamino]hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methylamino]hexyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methylamino]hexyl]carbamate is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CNCCCCCCNC(=O)OC(C)(C)C)cc3)c2n1.
What is the InChIKey of tert-butyl N-[6-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methylamino]hexyl]carbamate?
The InChIKey is XRZQEBOXHUWQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N7O4/c1-5-6-17-38-25-33-23(29)22-24(34-25)35(26(36)32-22)19-21-13-11-20(12-14-21)18-30-15-9-7-8-10-16-31-27(37)39-28(2,3)4/h11-14,30H,5-10,15-19H2,1-4H3,(H,31,37)(H,32,36)(H2,29,33,34).
What are the key properties of tert-butyl N-[6-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methylamino]hexyl]carbamate?
tert-butyl N-[6-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methylamino]hexyl]carbamate has a molecular weight of 541.70 g/mol, XLogP of 4.10, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methylamino]hexyl]carbamate is sourced from PubChem (CID 162737125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).