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

C25H25F3N6O3 — CID 138611271

IUPAC4-[6-amino-2-(3-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCOc1cccc(-c2nc(N)c3ncn(CCCCOC(=O)NCc4cccc(C(F)(F)F)c4)c3n2)c1
InChIInChI=1S/C25H25F3N6O3/c1-36-19-9-5-7-17(13-19)22-32-21(29)20-23(33-22)34(15-31-20)10-2-3-11-37-24(35)30-14-16-6-4-8-18(12-16)25(26,27)28/h4-9,12-13,15H,2-3,10-11,14H2,1H3,(H,30,35)(H2,29,32,33)
InChIKeyDYKVUEYOPONZHI-UHFFFAOYSA-N
MW514.51 g/mol
LogP4.81
Rot. Bonds9

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

4-[6-amino-2-(3-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 138611271) has the molecular formula C25H25F3N6O3 and a molecular weight of 514.51 g/mol. Its IUPAC name is 4-[6-amino-2-(3-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Name4-[6-amino-2-(3-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate
PubChem CID138611271
Molecular FormulaC25H25F3N6O3
Molecular Weight514.51 g/mol
Exact Mass514.19
IUPAC Name4-[6-amino-2-(3-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCOc1cccc(-c2nc(N)c3ncn(CCCCOC(=O)NCc4cccc(C(F)(F)F)c4)c3n2)c1
InChIInChI=1S/C25H25F3N6O3/c1-36-19-9-5-7-17(13-19)22-32-21(29)20-23(33-22)34(15-31-20)10-2-3-11-37-24(35)30-14-16-6-4-8-18(12-16)25(26,27)28/h4-9,12-13,15H,2-3,10-11,14H2,1H3,(H,30,35)(H2,29,32,33)
InChIKeyDYKVUEYOPONZHI-UHFFFAOYSA-N
XLogP4.81
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.51
LogP ≤ 54.81
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

9-butyl-8-(4-methoxybenzyl)-9H-purin-6-amine
CID 5289227
9-Butyl-8-(3-Methoxybenzyl)-9h-Purin-6-Amine
CID 5289228
9-benzyl-6-{[(4-methoxyphenyl)methyl]amino}-9H-purine-2-carbonitrile
CID 24778318
9-butyl-6-{[(4-methoxyphenyl)methyl]amino}-9H-purine-2-carbonitrile
CID 24778439
6-(benzylamino)-9-[(4-methoxyphenyl)methyl]-9H-purine-2-carbonitrile
CID 24778442
9-[(2-methoxyphenyl)methyl]-N-methyl-2-propylpurin-6-amine
CID 9818203
Myoseverin B
CID 9912689
9-[(2-methoxyphenyl)methyl]-N-methyl-2-(trifluoromethyl)purin-6-amine
CID 10065640
(R){1-[9-Isopropyl-6-(3-methoxy-benzylamino)-9H-purin-2-yl]-pyrrolidin-2-yl}-methanol
CID 10786933
9-[(2-methoxyphenyl)methyl]-N,2-dimethylpurin-6-amine
CID 10881731
N-cyclopentyl-8-(4-methoxyphenyl)-9-methylpurin-6-amine
CID 11522670
N-[9-isopropyl-6-(4-methoxy-benzylamino)-9H-purin-2-yl]-isobutyramide
CID 16066740

Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-2-(3-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of 4-[6-amino-2-(3-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate (CID 138611271) is 4-[6-amino-2-(3-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for 4-[6-amino-2-(3-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for 4-[6-amino-2-(3-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate is COc1cccc(-c2nc(N)c3ncn(CCCCOC(=O)NCc4cccc(C(F)(F)F)c4)c3n2)c1.
What is the InChIKey of 4-[6-amino-2-(3-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is DYKVUEYOPONZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O3/c1-36-19-9-5-7-17(13-19)22-32-21(29)20-23(33-22)34(15-31-20)10-2-3-11-37-24(35)30-14-16-6-4-8-18(12-16)25(26,27)28/h4-9,12-13,15H,2-3,10-11,14H2,1H3,(H,30,35)(H2,29,32,33).
What are the key properties of 4-[6-amino-2-(3-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate?
4-[6-amino-2-(3-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 514.51 g/mol, XLogP of 4.81, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-2-(3-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 138611271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).