tert-butyl N-[2-[[9-(4-aminobutyl)purin-6-yl]amino]ethyl]carbamate;tert-butyl N-[2-[(9-pentylpurin-6-yl)amino]ethyl]carbamate

C33H55N13O4 — CID 162004340

IUPACtert-butyl N-[2-[[9-(4-aminobutyl)purin-6-yl]amino]ethyl]carbamate;tert-butyl N-[2-[(9-pentylpurin-6-yl)amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1ncnc2c1ncn2CCCCN.CCCCCn1cnc2c(NCCNC(=O)OC(C)(C)C)ncnc21
InChIInChI=1S/C17H28N6O2.C16H27N7O2/c1-5-6-7-10-23-12-22-13-14(20-11-21-15(13)23)18-8-9-19-16(24)25-17(2,3)4;1-16(2,3)25-15(24)19-8-7-18-13-12-14(21-10-20-13)23(11-22-12)9-5-4-6-17/h11-12H,5-10H2,1-4H3,(H,19,24)(H,18,20,21);10-11H,4-9,17H2,1-3H3,(H,19,24)(H,18,20,21)
InChIKeyYSPYIPGSNJMHQA-UHFFFAOYSA-N
MW697.89 g/mol
LogP4.45
Rot. Bonds16

About tert-butyl N-[2-[[9-(4-aminobutyl)purin-6-yl]amino]ethyl]carbamate;tert-butyl N-[2-[(9-pentylpurin-6-yl)amino]ethyl]carbamate

tert-butyl N-[2-[[9-(4-aminobutyl)purin-6-yl]amino]ethyl]carbamate;tert-butyl N-[2-[(9-pentylpurin-6-yl)amino]ethyl]carbamate (PubChem CID 162004340) has the molecular formula C33H55N13O4 and a molecular weight of 697.89 g/mol. Its IUPAC name is tert-butyl N-[2-[[9-(4-aminobutyl)purin-6-yl]amino]ethyl]carbamate;tert-butyl N-[2-[(9-pentylpurin-6-yl)amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[9-(4-aminobutyl)purin-6-yl]amino]ethyl]carbamate;tert-butyl N-[2-[(9-pentylpurin-6-yl)amino]ethyl]carbamate
PubChem CID162004340
Molecular FormulaC33H55N13O4
Molecular Weight697.89 g/mol
Exact Mass697.45
IUPAC Nametert-butyl N-[2-[[9-(4-aminobutyl)purin-6-yl]amino]ethyl]carbamate;tert-butyl N-[2-[(9-pentylpurin-6-yl)amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1ncnc2c1ncn2CCCCN.CCCCCn1cnc2c(NCCNC(=O)OC(C)(C)C)ncnc21
InChIInChI=1S/C17H28N6O2.C16H27N7O2/c1-5-6-7-10-23-12-22-13-14(20-11-21-15(13)23)18-8-9-19-16(24)25-17(2,3)4;1-16(2,3)25-15(24)19-8-7-18-13-12-14(21-10-20-13)23(11-22-12)9-5-4-6-17/h11-12H,5-10H2,1-4H3,(H,19,24)(H,18,20,21);10-11H,4-9,17H2,1-3H3,(H,19,24)(H,18,20,21)
InChIKeyYSPYIPGSNJMHQA-UHFFFAOYSA-N
XLogP4.45
TPSA213.94 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.89
LogP ≤ 54.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[[9-(4-aminobutyl)purin-6-yl]amino]ethyl]carbamate;tert-butyl N-[2-[(9-pentylpurin-6-yl)amino]ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-[6-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]hexyl]-N-pentadecylpurin-6-amine
CID 132574870
2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]acetic acid
CID 10913369
N'-(9-methylpurin-6-yl)propane-1,3-diamine
CID 83833396
tert-butyl N-[2-[(5-amino-6-propoxypyrimidin-4-yl)amino]ethyl]carbamate
CID 104932898
9-nonylpurin-6-amine
CID 3816519
tert-butyl N-(4-imidazo[4,5-b]pyridin-3-ylbutyl)carbamate
CID 23562613
2-[2,6-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]purin-9-yl]acetic acid
CID 178038466
5-aminopentan-1-ol;2-(6-aminopurin-9-yl)ethanol;9-(2-chloroethyl)purin-6-amine;9-nonylpurin-6-amine
CID 160952697
3-[(9-methylpurin-6-yl)amino]propanoic acid
CID 14161254
tert-butyl N-[[3-(3-aminopropyl)imidazol-4-yl]methyl]carbamate
CID 114704399
tert-butyl N-[3-[(5-amino-6-propoxypyrimidin-4-yl)amino]propyl]carbamate
CID 104932840
ethyl 2-[6-amino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]purin-9-yl]acetate
CID 66743097

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[9-(4-aminobutyl)purin-6-yl]amino]ethyl]carbamate;tert-butyl N-[2-[(9-pentylpurin-6-yl)amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[9-(4-aminobutyl)purin-6-yl]amino]ethyl]carbamate;tert-butyl N-[2-[(9-pentylpurin-6-yl)amino]ethyl]carbamate (CID 162004340) is tert-butyl N-[2-[[9-(4-aminobutyl)purin-6-yl]amino]ethyl]carbamate;tert-butyl N-[2-[(9-pentylpurin-6-yl)amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[9-(4-aminobutyl)purin-6-yl]amino]ethyl]carbamate;tert-butyl N-[2-[(9-pentylpurin-6-yl)amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[9-(4-aminobutyl)purin-6-yl]amino]ethyl]carbamate;tert-butyl N-[2-[(9-pentylpurin-6-yl)amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNc1ncnc2c1ncn2CCCCN.CCCCCn1cnc2c(NCCNC(=O)OC(C)(C)C)ncnc21.
What is the InChIKey of tert-butyl N-[2-[[9-(4-aminobutyl)purin-6-yl]amino]ethyl]carbamate;tert-butyl N-[2-[(9-pentylpurin-6-yl)amino]ethyl]carbamate?
The InChIKey is YSPYIPGSNJMHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O2.C16H27N7O2/c1-5-6-7-10-23-12-22-13-14(20-11-21-15(13)23)18-8-9-19-16(24)25-17(2,3)4;1-16(2,3)25-15(24)19-8-7-18-13-12-14(21-10-20-13)23(11-22-12)9-5-4-6-17/h11-12H,5-10H2,1-4H3,(H,19,24)(H,18,20,21);10-11H,4-9,17H2,1-3H3,(H,19,24)(H,18,20,21).
What are the key properties of tert-butyl N-[2-[[9-(4-aminobutyl)purin-6-yl]amino]ethyl]carbamate;tert-butyl N-[2-[(9-pentylpurin-6-yl)amino]ethyl]carbamate?
tert-butyl N-[2-[[9-(4-aminobutyl)purin-6-yl]amino]ethyl]carbamate;tert-butyl N-[2-[(9-pentylpurin-6-yl)amino]ethyl]carbamate has a molecular weight of 697.89 g/mol, XLogP of 4.45, 16 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[9-(4-aminobutyl)purin-6-yl]amino]ethyl]carbamate;tert-butyl N-[2-[(9-pentylpurin-6-yl)amino]ethyl]carbamate is sourced from PubChem (CID 162004340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).