tert-butyl N-[9-[[2,3-dichloro-6-[4-(1H-1,2,4-triazol-5-yl)butoxy]phenyl]methyl]purin-6-yl]carbamate

C23H26Cl2N8O3 — CID 166874038

IUPACtert-butyl N-[9-[[2,3-dichloro-6-[4-(1H-1,2,4-triazol-5-yl)butoxy]phenyl]methyl]purin-6-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncnc2c1ncn2Cc1c(OCCCCc2ncn[nH]2)ccc(Cl)c1Cl
InChIInChI=1S/C23H26Cl2N8O3/c1-23(2,3)36-22(34)31-20-19-21(28-11-27-20)33(13-29-19)10-14-16(8-7-15(24)18(14)25)35-9-5-4-6-17-26-12-30-32-17/h7-8,11-13H,4-6,9-10H2,1-3H3,(H,26,30,32)(H,27,28,31,34)
InChIKeyUOZJTXYWTPELBE-UHFFFAOYSA-N
MW533.42 g/mol
LogP5.05
Rot. Bonds9

About tert-butyl N-[9-[[2,3-dichloro-6-[4-(1H-1,2,4-triazol-5-yl)butoxy]phenyl]methyl]purin-6-yl]carbamate

tert-butyl N-[9-[[2,3-dichloro-6-[4-(1H-1,2,4-triazol-5-yl)butoxy]phenyl]methyl]purin-6-yl]carbamate (PubChem CID 166874038) has the molecular formula C23H26Cl2N8O3 and a molecular weight of 533.42 g/mol. Its IUPAC name is tert-butyl N-[9-[[2,3-dichloro-6-[4-(1H-1,2,4-triazol-5-yl)butoxy]phenyl]methyl]purin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[9-[[2,3-dichloro-6-[4-(1H-1,2,4-triazol-5-yl)butoxy]phenyl]methyl]purin-6-yl]carbamate
PubChem CID166874038
Molecular FormulaC23H26Cl2N8O3
Molecular Weight533.42 g/mol
Exact Mass532.15
IUPAC Nametert-butyl N-[9-[[2,3-dichloro-6-[4-(1H-1,2,4-triazol-5-yl)butoxy]phenyl]methyl]purin-6-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncnc2c1ncn2Cc1c(OCCCCc2ncn[nH]2)ccc(Cl)c1Cl
InChIInChI=1S/C23H26Cl2N8O3/c1-23(2,3)36-22(34)31-20-19-21(28-11-27-20)33(13-29-19)10-14-16(8-7-15(24)18(14)25)35-9-5-4-6-17-26-12-30-32-17/h7-8,11-13H,4-6,9-10H2,1-3H3,(H,26,30,32)(H,27,28,31,34)
InChIKeyUOZJTXYWTPELBE-UHFFFAOYSA-N
XLogP5.05
TPSA132.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.42
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[9-[[2,3-dichloro-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 166874037
tert-butyl N-[1-(2-acetylhydrazinyl)-5-[2-[(6-carbamoyloxypurin-9-yl)methyl]-3,4-dichlorophenoxy]-1-oxopentan-2-yl]carbamate
CID 175291439
2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]acetic acid
CID 10913369
tert-butyl (2R)-5-[2-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]methyl]-3,4-dichlorophenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 164575129
tert-butyl N-[9-[[5-chloro-4-oxo-3-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]purin-6-yl]carbamate
CID 140644530
(2R)-5-[4-[2-[(6-aminopurin-9-yl)methyl]-3,4-dichlorophenoxy]butyl]-2-methyl-2H-1,3,4-thiadiazol-3-amine
CID 175291380
tert-butyl N-[9-[[4-chloro-2-[(3S)-3-(cyclopropylcarbamoyl)-3-methylpyrrolidin-1-yl]-6-ethylphenyl]methyl]purin-6-yl]carbamate
CID 167549175
tert-butyl N-[2-(9-benzylpurin-6-yl)phenyl]carbamate
CID 134847294
tert-butyl N-[2-(9-benzylpurin-6-yl)-5-chlorophenyl]carbamate
CID 154717362
tert-butyl N-[4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]phenyl]carbamate
CID 125130901
(3R)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]butanoic acid
CID 46898631
tert-butyl N-(3,4-dichloro-2-pyridinyl)carbamate
CID 46318089

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[9-[[2,3-dichloro-6-[4-(1H-1,2,4-triazol-5-yl)butoxy]phenyl]methyl]purin-6-yl]carbamate?
The IUPAC name of tert-butyl N-[9-[[2,3-dichloro-6-[4-(1H-1,2,4-triazol-5-yl)butoxy]phenyl]methyl]purin-6-yl]carbamate (CID 166874038) is tert-butyl N-[9-[[2,3-dichloro-6-[4-(1H-1,2,4-triazol-5-yl)butoxy]phenyl]methyl]purin-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[9-[[2,3-dichloro-6-[4-(1H-1,2,4-triazol-5-yl)butoxy]phenyl]methyl]purin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[9-[[2,3-dichloro-6-[4-(1H-1,2,4-triazol-5-yl)butoxy]phenyl]methyl]purin-6-yl]carbamate is CC(C)(C)OC(=O)Nc1ncnc2c1ncn2Cc1c(OCCCCc2ncn[nH]2)ccc(Cl)c1Cl.
What is the InChIKey of tert-butyl N-[9-[[2,3-dichloro-6-[4-(1H-1,2,4-triazol-5-yl)butoxy]phenyl]methyl]purin-6-yl]carbamate?
The InChIKey is UOZJTXYWTPELBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N8O3/c1-23(2,3)36-22(34)31-20-19-21(28-11-27-20)33(13-29-19)10-14-16(8-7-15(24)18(14)25)35-9-5-4-6-17-26-12-30-32-17/h7-8,11-13H,4-6,9-10H2,1-3H3,(H,26,30,32)(H,27,28,31,34).
What are the key properties of tert-butyl N-[9-[[2,3-dichloro-6-[4-(1H-1,2,4-triazol-5-yl)butoxy]phenyl]methyl]purin-6-yl]carbamate?
tert-butyl N-[9-[[2,3-dichloro-6-[4-(1H-1,2,4-triazol-5-yl)butoxy]phenyl]methyl]purin-6-yl]carbamate has a molecular weight of 533.42 g/mol, XLogP of 5.05, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[9-[[2,3-dichloro-6-[4-(1H-1,2,4-triazol-5-yl)butoxy]phenyl]methyl]purin-6-yl]carbamate is sourced from PubChem (CID 166874038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).