4-(6-amino-2-pyridin-4-ylpurin-9-yl)butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate

C23H22F3N7O2 — CID 138611751

IUPAC4-(6-amino-2-pyridin-4-ylpurin-9-yl)butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate
SMILESNc1nc(-c2ccncc2)nc2c1ncn2CCCCOC(=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H22F3N7O2/c24-23(25,26)17-5-3-4-15(12-17)13-29-22(34)35-11-2-1-10-33-14-30-18-19(27)31-20(32-21(18)33)16-6-8-28-9-7-16/h3-9,12,14H,1-2,10-11,13H2,(H,29,34)(H2,27,31,32)
InChIKeyHCVBTWZIBPDHFN-UHFFFAOYSA-N
MW485.47 g/mol
LogP4.20
Rot. Bonds8

About 4-(6-amino-2-pyridin-4-ylpurin-9-yl)butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate

4-(6-amino-2-pyridin-4-ylpurin-9-yl)butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 138611751) has the molecular formula C23H22F3N7O2 and a molecular weight of 485.47 g/mol. Its IUPAC name is 4-(6-amino-2-pyridin-4-ylpurin-9-yl)butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Name4-(6-amino-2-pyridin-4-ylpurin-9-yl)butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate
PubChem CID138611751
Molecular FormulaC23H22F3N7O2
Molecular Weight485.47 g/mol
Exact Mass485.18
IUPAC Name4-(6-amino-2-pyridin-4-ylpurin-9-yl)butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate
SMILESNc1nc(-c2ccncc2)nc2c1ncn2CCCCOC(=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H22F3N7O2/c24-23(25,26)17-5-3-4-15(12-17)13-29-22(34)35-11-2-1-10-33-14-30-18-19(27)31-20(32-21(18)33)16-6-8-28-9-7-16/h3-9,12,14H,1-2,10-11,13H2,(H,29,34)(H2,27,31,32)
InChIKeyHCVBTWZIBPDHFN-UHFFFAOYSA-N
XLogP4.20
TPSA120.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.47
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(2-fluoropropan-2-yl)phenyl]methyl]carbamate
CID 170198156
9-[6-[[3-(2-fluoropropan-2-yl)phenyl]methylamino]hept-6-enyl]-2-(furan-3-yl)purin-6-amine
CID 170201590
2-fluoro-9-[4-[1-[(3-phenylphenyl)methylamino]ethenoxy]butyl]purin-6-amine
CID 145395697
2-pyridin-4-yl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 74246545
4-(6-amino-2-chloropurin-9-yl)butyl N-[[2,6-dichloro-3-(trifluoromethyl)phenyl]methyl]carbamate
CID 138609682
4-(6-amino-2-fluoropurin-9-yl)butyl N-[[2-chloro-3-methyl-6-(trifluoromethyl)phenyl]methyl]carbamate
CID 170198231
4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-methylsulfonylindol-5-yl)methyl]carbamate
CID 138611615
4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(cyclopropylsulfonylamino)phenyl]methyl]carbamate
CID 138609662
4-(6-amino-2-propoxypurin-9-yl)butyl N-[[4-[(4-methylphenyl)methylsulfamoyl]phenyl]methyl]carbamate
CID 138610861
2-(2-aminoethoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 79463391
4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-cyclohexa-1,3-dien-1-ylsulfonylindol-5-yl)methyl]carbamate
CID 170202970
2-(3-aminophenyl)-9-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117092309

Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-2-pyridin-4-ylpurin-9-yl)butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of 4-(6-amino-2-pyridin-4-ylpurin-9-yl)butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate (CID 138611751) is 4-(6-amino-2-pyridin-4-ylpurin-9-yl)butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for 4-(6-amino-2-pyridin-4-ylpurin-9-yl)butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for 4-(6-amino-2-pyridin-4-ylpurin-9-yl)butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate is Nc1nc(-c2ccncc2)nc2c1ncn2CCCCOC(=O)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-(6-amino-2-pyridin-4-ylpurin-9-yl)butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is HCVBTWZIBPDHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N7O2/c24-23(25,26)17-5-3-4-15(12-17)13-29-22(34)35-11-2-1-10-33-14-30-18-19(27)31-20(32-21(18)33)16-6-8-28-9-7-16/h3-9,12,14H,1-2,10-11,13H2,(H,29,34)(H2,27,31,32).
What are the key properties of 4-(6-amino-2-pyridin-4-ylpurin-9-yl)butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate?
4-(6-amino-2-pyridin-4-ylpurin-9-yl)butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 485.47 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-2-pyridin-4-ylpurin-9-yl)butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 138611751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).