tert-butyl N-[2-[4-[(2S,5R)-4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purin-1-yl]ethyl]-N-methylcarbamate

C31H40ClF2N9O2 — CID 170445727

IUPACtert-butyl N-[2-[4-[(2S,5R)-4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purin-1-yl]ethyl]-N-methylcarbamate
SMILESC[C@@H]1CN(c2nc3nncn3c3c2ncn3CCN(C)C(=O)OC(C)(C)C)[C@@H](C)CN1C(c1ccc(Cl)cc1)C1CC(F)(F)C1
InChIInChI=1S/C31H40ClF2N9O2/c1-19-16-42(20(2)15-41(19)25(22-13-31(33,34)14-22)21-7-9-23(32)10-8-21)26-24-27(43-18-36-38-28(43)37-26)40(17-35-24)12-11-39(6)29(44)45-30(3,4)5/h7-10,17-20,22,25H,11-16H2,1-6H3/t19-,20+,25?/m1/s1
InChIKeyWXNFPXRKJUQBEK-DRNDDYJUSA-N
MW644.17 g/mol
LogP5.68
Rot. Bonds7

About tert-butyl N-[2-[4-[(2S,5R)-4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purin-1-yl]ethyl]-N-methylcarbamate

tert-butyl N-[2-[4-[(2S,5R)-4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purin-1-yl]ethyl]-N-methylcarbamate (PubChem CID 170445727) has the molecular formula C31H40ClF2N9O2 and a molecular weight of 644.17 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[(2S,5R)-4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purin-1-yl]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[(2S,5R)-4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purin-1-yl]ethyl]-N-methylcarbamate
PubChem CID170445727
Molecular FormulaC31H40ClF2N9O2
Molecular Weight644.17 g/mol
Exact Mass643.30
IUPAC Nametert-butyl N-[2-[4-[(2S,5R)-4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purin-1-yl]ethyl]-N-methylcarbamate
SMILESC[C@@H]1CN(c2nc3nncn3c3c2ncn3CCN(C)C(=O)OC(C)(C)C)[C@@H](C)CN1C(c1ccc(Cl)cc1)C1CC(F)(F)C1
InChIInChI=1S/C31H40ClF2N9O2/c1-19-16-42(20(2)15-41(19)25(22-13-31(33,34)14-22)21-7-9-23(32)10-8-21)26-24-27(43-18-36-38-28(43)37-26)40(17-35-24)12-11-39(6)29(44)45-30(3,4)5/h7-10,17-20,22,25H,11-16H2,1-6H3/t19-,20+,25?/m1/s1
InChIKeyWXNFPXRKJUQBEK-DRNDDYJUSA-N
XLogP5.68
TPSA96.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.17
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[2-[4-[(2S,5R)-4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purin-1-yl]ethyl]-N-methylcarbamate with MolForge

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Related Compounds

2-[4-[(2S,5R)-4-[bis(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purin-1-yl]-N-methylethanamine
CID 170615233
4-[(2S,5R)-4-[(R)-(3,3-difluorocyclobutyl)-(3,4-difluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine
CID 170433315
tert-butyl N-[2-[6-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-8-deuterio-2-hydrazinylpurin-9-yl]ethyl]-N-methylcarbamate
CID 170533782
4-[(2S,5R)-4-[(3-chloro-2,4-difluorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine
CID 170433808
2-[4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-2-deuterio-[1,2,4]triazolo[3,4-b]purin-1-yl]-N,N-dimethylethanamine
CID 170533779
tert-butyl (2S,5R)-4-[(4-chloro-3-fluorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazine-1-carboxylate
CID 170445595
tert-butyl N-[2-(4-chloropyrrolo[3,2-d]pyrimidin-5-yl)ethyl]-N-methylcarbamate
CID 56849705
7-[(2S,5R)-4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-methanimidoyl-2-methyl-3-[[(2S)-oxolan-2-yl]methyl]imidazo[4,5-b]pyridin-5-imine
CID 176784498
tert-butyl (2S,5S)-4-[bis(4-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate
CID 175933152
sodium 2-(4-chlorophenyl)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 69223000
tert-butyl 3-[1-(4-chlorophenyl)ethyl-methylamino]propanoate
CID 115590823
2-chloro-6-[(2S,5R)-4-[(4-chloro-3-fluorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-8-methyl-9-[[(2S)-oxolan-2-yl]methyl]purine
CID 170433832

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[(2S,5R)-4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purin-1-yl]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[4-[(2S,5R)-4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purin-1-yl]ethyl]-N-methylcarbamate (CID 170445727) is tert-butyl N-[2-[4-[(2S,5R)-4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purin-1-yl]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[(2S,5R)-4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purin-1-yl]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[4-[(2S,5R)-4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purin-1-yl]ethyl]-N-methylcarbamate is C[C@@H]1CN(c2nc3nncn3c3c2ncn3CCN(C)C(=O)OC(C)(C)C)[C@@H](C)CN1C(c1ccc(Cl)cc1)C1CC(F)(F)C1.
What is the InChIKey of tert-butyl N-[2-[4-[(2S,5R)-4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purin-1-yl]ethyl]-N-methylcarbamate?
The InChIKey is WXNFPXRKJUQBEK-DRNDDYJUSA-N. The full InChI is InChI=1S/C31H40ClF2N9O2/c1-19-16-42(20(2)15-41(19)25(22-13-31(33,34)14-22)21-7-9-23(32)10-8-21)26-24-27(43-18-36-38-28(43)37-26)40(17-35-24)12-11-39(6)29(44)45-30(3,4)5/h7-10,17-20,22,25H,11-16H2,1-6H3/t19-,20+,25?/m1/s1.
What are the key properties of tert-butyl N-[2-[4-[(2S,5R)-4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purin-1-yl]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[4-[(2S,5R)-4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purin-1-yl]ethyl]-N-methylcarbamate has a molecular weight of 644.17 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[(2S,5R)-4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purin-1-yl]ethyl]-N-methylcarbamate is sourced from PubChem (CID 170445727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).