tert-butyl (3S)-4-[2-[4-[9-benzyl-6-(1-methylcyclopropyl)oxypurin-8-yl]-3-chlorophenoxy]ethyl]-3-methylpiperazine-1-carboxylate

C34H41ClN6O4 — CID 171791658

IUPACtert-butyl (3S)-4-[2-[4-[9-benzyl-6-(1-methylcyclopropyl)oxypurin-8-yl]-3-chlorophenoxy]ethyl]-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1CCOc1ccc(-c2nc3c(OC4(C)CC4)ncnc3n2Cc2ccccc2)c(Cl)c1
InChIInChI=1S/C34H41ClN6O4/c1-23-20-40(32(42)45-33(2,3)4)16-15-39(23)17-18-43-25-11-12-26(27(35)19-25)29-38-28-30(41(29)21-24-9-7-6-8-10-24)36-22-37-31(28)44-34(5)13-14-34/h6-12,19,22-23H,13-18,20-21H2,1-5H3/t23-/m0/s1
InChIKeyJKTXWTADXJQUGP-QHCPKHFHSA-N
MW633.19 g/mol
LogP6.45
Rot. Bonds9

About tert-butyl (3S)-4-[2-[4-[9-benzyl-6-(1-methylcyclopropyl)oxypurin-8-yl]-3-chlorophenoxy]ethyl]-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-[2-[4-[9-benzyl-6-(1-methylcyclopropyl)oxypurin-8-yl]-3-chlorophenoxy]ethyl]-3-methylpiperazine-1-carboxylate (PubChem CID 171791658) has the molecular formula C34H41ClN6O4 and a molecular weight of 633.19 g/mol. Its IUPAC name is tert-butyl (3S)-4-[2-[4-[9-benzyl-6-(1-methylcyclopropyl)oxypurin-8-yl]-3-chlorophenoxy]ethyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[2-[4-[9-benzyl-6-(1-methylcyclopropyl)oxypurin-8-yl]-3-chlorophenoxy]ethyl]-3-methylpiperazine-1-carboxylate
PubChem CID171791658
Molecular FormulaC34H41ClN6O4
Molecular Weight633.19 g/mol
Exact Mass632.29
IUPAC Nametert-butyl (3S)-4-[2-[4-[9-benzyl-6-(1-methylcyclopropyl)oxypurin-8-yl]-3-chlorophenoxy]ethyl]-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1CCOc1ccc(-c2nc3c(OC4(C)CC4)ncnc3n2Cc2ccccc2)c(Cl)c1
InChIInChI=1S/C34H41ClN6O4/c1-23-20-40(32(42)45-33(2,3)4)16-15-39(23)17-18-43-25-11-12-26(27(35)19-25)29-38-28-30(41(29)21-24-9-7-6-8-10-24)36-22-37-31(28)44-34(5)13-14-34/h6-12,19,22-23H,13-18,20-21H2,1-5H3/t23-/m0/s1
InChIKeyJKTXWTADXJQUGP-QHCPKHFHSA-N
XLogP6.45
TPSA94.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.19
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl 4-[2-[4-(9-benzyl-6-chloropurin-8-yl)-3-chlorophenoxy]ethyl]piperazine-1-carboxylate
CID 171791931
(3R)-1-[2-[4-[9-benzyl-6-(1-methylcyclopropyl)oxypurin-8-yl]-3-chlorophenoxy]ethyl]-3-methylpiperazin-2-one
CID 171791822
4-[3-chloro-4-[9-[(3-chlorophenyl)methyl]-6-(1-methylcyclopropyl)oxypurin-8-yl]phenoxy]-2-methylbutanoic acid
CID 171791899
ethyl 2-[3-chloro-4-[6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purin-8-yl]phenyl]acetate
CID 171791589
tert-butyl 4-[2-[3-chloro-4-[[4-[(3-chlorophenyl)methylamino]-6-(1-methylcyclopropyl)oxypyrimidin-5-yl]iminomethyl]phenoxy]ethyl]piperazine-1-carboxylate
CID 171791922
tert-butyl (3S)-4-[[4-chloro-3-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carboxylate
CID 142482953
tert-butyl (3R)-4-[(6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylate
CID 86329298
tert-butyl 4-[(3R)-4-benzyl-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate
CID 71096758
tert-butyl (3R)-4-benzyl-3-methyl-1,4-diazepane-1-carboxylate
CID 70304372
3-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45072537
tert-butyl (3S)-4-[(3-bromo-4-chlorophenyl)methyl]-3-methylpiperazine-1-carboxylate
CID 142483084
tert-butyl 4-[[3-(2-chloropyrimidin-4-yl)-4-methylphenyl]methyl]-3-methylpiperazine-1-carboxylate
CID 87247322

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[2-[4-[9-benzyl-6-(1-methylcyclopropyl)oxypurin-8-yl]-3-chlorophenoxy]ethyl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[2-[4-[9-benzyl-6-(1-methylcyclopropyl)oxypurin-8-yl]-3-chlorophenoxy]ethyl]-3-methylpiperazine-1-carboxylate (CID 171791658) is tert-butyl (3S)-4-[2-[4-[9-benzyl-6-(1-methylcyclopropyl)oxypurin-8-yl]-3-chlorophenoxy]ethyl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[2-[4-[9-benzyl-6-(1-methylcyclopropyl)oxypurin-8-yl]-3-chlorophenoxy]ethyl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[2-[4-[9-benzyl-6-(1-methylcyclopropyl)oxypurin-8-yl]-3-chlorophenoxy]ethyl]-3-methylpiperazine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CCN1CCOc1ccc(-c2nc3c(OC4(C)CC4)ncnc3n2Cc2ccccc2)c(Cl)c1.
What is the InChIKey of tert-butyl (3S)-4-[2-[4-[9-benzyl-6-(1-methylcyclopropyl)oxypurin-8-yl]-3-chlorophenoxy]ethyl]-3-methylpiperazine-1-carboxylate?
The InChIKey is JKTXWTADXJQUGP-QHCPKHFHSA-N. The full InChI is InChI=1S/C34H41ClN6O4/c1-23-20-40(32(42)45-33(2,3)4)16-15-39(23)17-18-43-25-11-12-26(27(35)19-25)29-38-28-30(41(29)21-24-9-7-6-8-10-24)36-22-37-31(28)44-34(5)13-14-34/h6-12,19,22-23H,13-18,20-21H2,1-5H3/t23-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[2-[4-[9-benzyl-6-(1-methylcyclopropyl)oxypurin-8-yl]-3-chlorophenoxy]ethyl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-[2-[4-[9-benzyl-6-(1-methylcyclopropyl)oxypurin-8-yl]-3-chlorophenoxy]ethyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 633.19 g/mol, XLogP of 6.45, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[2-[4-[9-benzyl-6-(1-methylcyclopropyl)oxypurin-8-yl]-3-chlorophenoxy]ethyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 171791658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).