N-[[4-[[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]oxy]phenyl]methyl]-3-(4-amino-2-methylbutan-2-yl)oxy-N,2,2-trimethylpropanamide

C33H46N8O5 — CID 155057023

IUPACN-[[4-[[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]oxy]phenyl]methyl]-3-(4-amino-2-methylbutan-2-yl)oxy-N,2,2-trimethylpropanamide
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CN(C)C(=O)C(C)(C)COC(C)(C)CCN)cc4)nc3)c2n1
InChIInChI=1S/C33H46N8O5/c1-7-8-17-44-30-38-27(35)26-28(39-30)41(31(43)37-26)20-23-11-14-25(36-18-23)46-24-12-9-22(10-13-24)19-40(6)29(42)32(2,3)21-45-33(4,5)15-16-34/h9-14,18H,7-8,15-17,19-21,34H2,1-6H3,(H,37,43)(H2,35,38,39)
InChIKeyOOXFOKPPAQYVPO-UHFFFAOYSA-N
MW634.78 g/mol
LogP4.24
Rot. Bonds16

About N-[[4-[[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]oxy]phenyl]methyl]-3-(4-amino-2-methylbutan-2-yl)oxy-N,2,2-trimethylpropanamide

N-[[4-[[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]oxy]phenyl]methyl]-3-(4-amino-2-methylbutan-2-yl)oxy-N,2,2-trimethylpropanamide (PubChem CID 155057023) has the molecular formula C33H46N8O5 and a molecular weight of 634.78 g/mol. Its IUPAC name is N-[[4-[[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]oxy]phenyl]methyl]-3-(4-amino-2-methylbutan-2-yl)oxy-N,2,2-trimethylpropanamide.

Molecular Properties

Compound NameN-[[4-[[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]oxy]phenyl]methyl]-3-(4-amino-2-methylbutan-2-yl)oxy-N,2,2-trimethylpropanamide
PubChem CID155057023
Molecular FormulaC33H46N8O5
Molecular Weight634.78 g/mol
Exact Mass634.36
IUPAC NameN-[[4-[[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]oxy]phenyl]methyl]-3-(4-amino-2-methylbutan-2-yl)oxy-N,2,2-trimethylpropanamide
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CN(C)C(=O)C(C)(C)COC(C)(C)CCN)cc4)nc3)c2n1
InChIInChI=1S/C33H46N8O5/c1-7-8-17-44-30-38-27(35)26-28(39-30)41(31(43)37-26)20-23-11-14-25(36-18-23)46-24-12-9-22(10-13-24)19-40(6)29(42)32(2,3)21-45-33(4,5)15-16-34/h9-14,18H,7-8,15-17,19-21,34H2,1-6H3,(H,37,43)(H2,35,38,39)
InChIKeyOOXFOKPPAQYVPO-UHFFFAOYSA-N
XLogP4.24
TPSA176.50 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.78
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[[4-[[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]oxy]phenyl]methyl]-3-(4-amino-2-methylbutan-2-yl)oxy-N,2,2-trimethylpropanamide with MolForge

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Launch Full Analysis

Related Compounds

6-amino-2-butoxy-9-[[6-[4-[(2,2-difluoroethylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one
CID 154702403
3-(2-aminoethoxy)-N-[[4-[[5-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]oxy]phenyl]methyl]-N-methylpropanamide
CID 147547385
S-methyl 5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carbothioate
CID 87330156
3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-N-[[4-[[5-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]oxy]phenyl]methyl]-N-methylpropanamide
CID 159048868
6-amino-2-butoxy-9-[[6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]methyl]-7H-purin-8-one
CID 59281104
6-amino-9-[[6-[[(4-aminophenyl)methylamino]methyl]-3-pyridinyl]methyl]-2-butoxy-7H-purin-8-one
CID 156596153
propan-2-yl 5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carboxylate
CID 67263343
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
6-amino-9-[[4-[[bis[2-(diethylamino)ethyl]amino]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one
CID 25072723
6-amino-2-butoxy-9-(naphthalen-2-ylmethyl)-7H-purin-8-one
CID 22928916
1-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 59382500

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]oxy]phenyl]methyl]-3-(4-amino-2-methylbutan-2-yl)oxy-N,2,2-trimethylpropanamide?
The IUPAC name of N-[[4-[[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]oxy]phenyl]methyl]-3-(4-amino-2-methylbutan-2-yl)oxy-N,2,2-trimethylpropanamide (CID 155057023) is N-[[4-[[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]oxy]phenyl]methyl]-3-(4-amino-2-methylbutan-2-yl)oxy-N,2,2-trimethylpropanamide.
What is the SMILES notation for N-[[4-[[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]oxy]phenyl]methyl]-3-(4-amino-2-methylbutan-2-yl)oxy-N,2,2-trimethylpropanamide?
The canonical SMILES for N-[[4-[[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]oxy]phenyl]methyl]-3-(4-amino-2-methylbutan-2-yl)oxy-N,2,2-trimethylpropanamide is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CN(C)C(=O)C(C)(C)COC(C)(C)CCN)cc4)nc3)c2n1.
What is the InChIKey of N-[[4-[[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]oxy]phenyl]methyl]-3-(4-amino-2-methylbutan-2-yl)oxy-N,2,2-trimethylpropanamide?
The InChIKey is OOXFOKPPAQYVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N8O5/c1-7-8-17-44-30-38-27(35)26-28(39-30)41(31(43)37-26)20-23-11-14-25(36-18-23)46-24-12-9-22(10-13-24)19-40(6)29(42)32(2,3)21-45-33(4,5)15-16-34/h9-14,18H,7-8,15-17,19-21,34H2,1-6H3,(H,37,43)(H2,35,38,39).
What are the key properties of N-[[4-[[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]oxy]phenyl]methyl]-3-(4-amino-2-methylbutan-2-yl)oxy-N,2,2-trimethylpropanamide?
N-[[4-[[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]oxy]phenyl]methyl]-3-(4-amino-2-methylbutan-2-yl)oxy-N,2,2-trimethylpropanamide has a molecular weight of 634.78 g/mol, XLogP of 4.24, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]oxy]phenyl]methyl]-3-(4-amino-2-methylbutan-2-yl)oxy-N,2,2-trimethylpropanamide is sourced from PubChem (CID 155057023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).