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

C32H41F2N9O2 — CID 170533782

IUPACtert-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
SMILES[2H]c1nc2c(N3C[C@@H](C)N(C(c4ccc(F)cc4)c4ccc(F)cc4)C[C@@H]3C)nc(NN)nc2n1CCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C32H41F2N9O2/c1-20-18-43(21(2)17-42(20)27(22-7-11-24(33)12-8-22)23-9-13-25(34)14-10-23)29-26-28(37-30(38-29)39-35)41(19-36-26)16-15-40(6)31(44)45-32(3,4)5/h7-14,19-21,27H,15-18,35H2,1-6H3,(H,37,38,39)/t20-,21+/m1/s1/i19D
InChIKeyQMBDUIJPRGGEBB-SLFYYHPZSA-N
MW622.74 g/mol
LogP4.95
Rot. Bonds8

About 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

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 (PubChem CID 170533782) has the molecular formula C32H41F2N9O2 and a molecular weight of 622.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID170533782
Molecular FormulaC32H41F2N9O2
Molecular Weight622.74 g/mol
Exact Mass622.34
IUPAC Nametert-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
SMILES[2H]c1nc2c(N3C[C@@H](C)N(C(c4ccc(F)cc4)c4ccc(F)cc4)C[C@@H]3C)nc(NN)nc2n1CCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C32H41F2N9O2/c1-20-18-43(21(2)17-42(20)27(22-7-11-24(33)12-8-22)23-9-13-25(34)14-10-23)29-26-28(37-30(38-29)39-35)41(19-36-26)16-15-40(6)31(44)45-32(3,4)5/h7-14,19-21,27H,15-18,35H2,1-6H3,(H,37,38,39)/t20-,21+/m1/s1/i19D
InChIKeyQMBDUIJPRGGEBB-SLFYYHPZSA-N
XLogP4.95
TPSA117.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.74
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[6-[4-[bis(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-hydrazinylpurin-9-yl]-N,N-dimethylethanamine
CID 177060998
[4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]pteridin-2-yl]hydrazine
CID 171048498
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
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,5S)-4-[bis(4-fluorophenyl)methyl]-5-formyl-2-methylpiperazine-1-carboxylate
CID 170445631
tert-butyl (2S,5S)-4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate
CID 175933144
tert-butyl (2S,5S)-4-[(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate
CID 175933156
tert-butyl (2S,5R)-4-[(4-fluorophenyl)-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]methyl]-2,5-dimethylpiperazine-1-carboxylate
CID 170445617
4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-chlorothieno[3,2-d]pyrimidine
CID 170433786
7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-chloro-3-[[(2R)-oxolan-2-yl]methyl]triazolo[4,5-d]pyrimidine
CID 170435072
[6-[(5R)-4-[(3-chloro-4-fluorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-8,9-dimethylpurin-2-yl]hydrazine
CID 170615287
4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-methoxy-1-methyl-1,5-naphthyridin-2-one
CID 146466182

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1nc2c(N3C[C@@H](C)N(C(c4ccc(F)cc4)c4ccc(F)cc4)C[C@@H]3C)nc(NN)nc2n1CCN(C)C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is QMBDUIJPRGGEBB-SLFYYHPZSA-N. The full InChI is InChI=1S/C32H41F2N9O2/c1-20-18-43(21(2)17-42(20)27(22-7-11-24(33)12-8-22)23-9-13-25(34)14-10-23)29-26-28(37-30(38-29)39-35)41(19-36-26)16-15-40(6)31(44)45-32(3,4)5/h7-14,19-21,27H,15-18,35H2,1-6H3,(H,37,38,39)/t20-,21+/m1/s1/i19D.
What are the key properties of 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?
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 has a molecular weight of 622.74 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170533782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).