tert-butyl (2S)-4-(3-amino-6-bromopyrazin-2-yl)-2-benzylpiperazine-1-carboxylate;tert-butyl (2S)-4-[3-amino-6-(3-methyl-2H-indazol-5-yl)pyrazin-2-yl]-2-benzylpiperazine-1-carboxylate;trimethyl-(3-methyl-2H-indazol-5-yl)stannane

C59H75BrN14O4Sn — CID 159479566

IUPACtert-butyl (2S)-4-(3-amino-6-bromopyrazin-2-yl)-2-benzylpiperazine-1-carboxylate;tert-butyl (2S)-4-[3-amino-6-(3-methyl-2H-indazol-5-yl)pyrazin-2-yl]-2-benzylpiperazine-1-carboxylate;trimethyl-(3-methyl-2H-indazol-5-yl)stannane
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(Br)cnc2N)C[C@@H]1Cc1ccccc1.Cc1[nH]nc2ccc(-c3cnc(N)c(N4CCN(C(=O)OC(C)(C)C)[C@@H](Cc5ccccc5)C4)n3)cc12.Cc1[nH]nc2ccc([Sn](C)(C)C)cc12
InChIInChI=1S/C28H33N7O2.C20H26BrN5O2.C8H7N2.3CH3.Sn/c1-18-22-15-20(10-11-23(22)33-32-18)24-16-30-25(29)26(31-24)34-12-13-35(27(36)37-28(2,3)4)21(17-34)14-19-8-6-5-7-9-19;1-20(2,3)28-19(27)26-10-9-25(18-17(22)23-12-16(21)24-18)13-15(26)11-14-7-5-4-6-8-14;1-6-7-4-2-3-5-8(7)10-9-6;;;;/h5-11,15-16,21H,12-14,17H2,1-4H3,(H2,29,30)(H,32,33);4-8,12,15H,9-11,13H2,1-3H3,(H2,22,23);3-5H,1H3,(H,9,10);3*1H3;/t21-;15-;;;;;/m00...../s1
InChIKeyLWVFHPUSOHXRGU-TWZXSTEHSA-N
MW1242.96 g/mol
LogP10.49
Rot. Bonds8

About tert-butyl (2S)-4-(3-amino-6-bromopyrazin-2-yl)-2-benzylpiperazine-1-carboxylate;tert-butyl (2S)-4-[3-amino-6-(3-methyl-2H-indazol-5-yl)pyrazin-2-yl]-2-benzylpiperazine-1-carboxylate;trimethyl-(3-methyl-2H-indazol-5-yl)stannane

tert-butyl (2S)-4-(3-amino-6-bromopyrazin-2-yl)-2-benzylpiperazine-1-carboxylate;tert-butyl (2S)-4-[3-amino-6-(3-methyl-2H-indazol-5-yl)pyrazin-2-yl]-2-benzylpiperazine-1-carboxylate;trimethyl-(3-methyl-2H-indazol-5-yl)stannane (PubChem CID 159479566) has the molecular formula C59H75BrN14O4Sn and a molecular weight of 1242.96 g/mol. Its IUPAC name is tert-butyl (2S)-4-(3-amino-6-bromopyrazin-2-yl)-2-benzylpiperazine-1-carboxylate;tert-butyl (2S)-4-[3-amino-6-(3-methyl-2H-indazol-5-yl)pyrazin-2-yl]-2-benzylpiperazine-1-carboxylate;trimethyl-(3-methyl-2H-indazol-5-yl)stannane.

Molecular Properties

Compound Nametert-butyl (2S)-4-(3-amino-6-bromopyrazin-2-yl)-2-benzylpiperazine-1-carboxylate;tert-butyl (2S)-4-[3-amino-6-(3-methyl-2H-indazol-5-yl)pyrazin-2-yl]-2-benzylpiperazine-1-carboxylate;trimethyl-(3-methyl-2H-indazol-5-yl)stannane
PubChem CID159479566
Molecular FormulaC59H75BrN14O4Sn
Molecular Weight1242.96 g/mol
Exact Mass1242.43
IUPAC Nametert-butyl (2S)-4-(3-amino-6-bromopyrazin-2-yl)-2-benzylpiperazine-1-carboxylate;tert-butyl (2S)-4-[3-amino-6-(3-methyl-2H-indazol-5-yl)pyrazin-2-yl]-2-benzylpiperazine-1-carboxylate;trimethyl-(3-methyl-2H-indazol-5-yl)stannane
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(Br)cnc2N)C[C@@H]1Cc1ccccc1.Cc1[nH]nc2ccc(-c3cnc(N)c(N4CCN(C(=O)OC(C)(C)C)[C@@H](Cc5ccccc5)C4)n3)cc12.Cc1[nH]nc2ccc([Sn](C)(C)C)cc12
InChIInChI=1S/C28H33N7O2.C20H26BrN5O2.C8H7N2.3CH3.Sn/c1-18-22-15-20(10-11-23(22)33-32-18)24-16-30-25(29)26(31-24)34-12-13-35(27(36)37-28(2,3)4)21(17-34)14-19-8-6-5-7-9-19;1-20(2,3)28-19(27)26-10-9-25(18-17(22)23-12-16(21)24-18)13-15(26)11-14-7-5-4-6-8-14;1-6-7-4-2-3-5-8(7)10-9-6;;;;/h5-11,15-16,21H,12-14,17H2,1-4H3,(H2,29,30)(H,32,33);4-8,12,15H,9-11,13H2,1-3H3,(H2,22,23);3-5H,1H3,(H,9,10);3*1H3;/t21-;15-;;;;;/m00...../s1
InChIKeyLWVFHPUSOHXRGU-TWZXSTEHSA-N
XLogP10.49
TPSA226.52 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001242.96
LogP ≤ 510.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze tert-butyl (2S)-4-(3-amino-6-bromopyrazin-2-yl)-2-benzylpiperazine-1-carboxylate;tert-butyl (2S)-4-[3-amino-6-(3-methyl-2H-indazol-5-yl)pyrazin-2-yl]-2-benzylpiperazine-1-carboxylate;trimethyl-(3-methyl-2H-indazol-5-yl)stannane with MolForge

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Related Compounds

N-[2-(7-methyl-1H-indazol-5-yl)-1-[1-(pyridin-3-ylmethyl)imidazol-2-yl]ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11238677
N-[2-(7-methyl-1H-indazol-5-yl)-1-[1-(2-phenylethyl)imidazol-2-yl]ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11456201
N-[2-(7-methyl-1H-indazol-5-yl)-1-[1-(pyridin-4-ylmethyl)imidazol-2-yl]ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11478841
N-[2-(7-methyl-1H-indazol-5-yl)-1-[1-[(2-methyl-4-pyridinyl)methyl]imidazol-2-yl]ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11478962
N-[1-(1-benzylimidazol-2-yl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 57794685
US10300056, Example 1
CID 129072547
N-[1-[4-bromo-1-[(3,5-difluorophenyl)methyl]imidazol-2-yl]-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 72190777
N-[(2R)-1-[[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]amino]-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 156013389
N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-[[(2S)-1-oxo-3-pyridin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]propan-2-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 156014376
N-[1-(5-bromo-1H-imidazol-2-yl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11444574
N-[2-(7-methyl-1H-indazol-5-yl)-1-[1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11456078
US11111247, Example 11
CID 146478680

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-(3-amino-6-bromopyrazin-2-yl)-2-benzylpiperazine-1-carboxylate;tert-butyl (2S)-4-[3-amino-6-(3-methyl-2H-indazol-5-yl)pyrazin-2-yl]-2-benzylpiperazine-1-carboxylate;trimethyl-(3-methyl-2H-indazol-5-yl)stannane?
The IUPAC name of tert-butyl (2S)-4-(3-amino-6-bromopyrazin-2-yl)-2-benzylpiperazine-1-carboxylate;tert-butyl (2S)-4-[3-amino-6-(3-methyl-2H-indazol-5-yl)pyrazin-2-yl]-2-benzylpiperazine-1-carboxylate;trimethyl-(3-methyl-2H-indazol-5-yl)stannane (CID 159479566) is tert-butyl (2S)-4-(3-amino-6-bromopyrazin-2-yl)-2-benzylpiperazine-1-carboxylate;tert-butyl (2S)-4-[3-amino-6-(3-methyl-2H-indazol-5-yl)pyrazin-2-yl]-2-benzylpiperazine-1-carboxylate;trimethyl-(3-methyl-2H-indazol-5-yl)stannane.
What is the SMILES notation for tert-butyl (2S)-4-(3-amino-6-bromopyrazin-2-yl)-2-benzylpiperazine-1-carboxylate;tert-butyl (2S)-4-[3-amino-6-(3-methyl-2H-indazol-5-yl)pyrazin-2-yl]-2-benzylpiperazine-1-carboxylate;trimethyl-(3-methyl-2H-indazol-5-yl)stannane?
The canonical SMILES for tert-butyl (2S)-4-(3-amino-6-bromopyrazin-2-yl)-2-benzylpiperazine-1-carboxylate;tert-butyl (2S)-4-[3-amino-6-(3-methyl-2H-indazol-5-yl)pyrazin-2-yl]-2-benzylpiperazine-1-carboxylate;trimethyl-(3-methyl-2H-indazol-5-yl)stannane is CC(C)(C)OC(=O)N1CCN(c2nc(Br)cnc2N)C[C@@H]1Cc1ccccc1.Cc1[nH]nc2ccc(-c3cnc(N)c(N4CCN(C(=O)OC(C)(C)C)[C@@H](Cc5ccccc5)C4)n3)cc12.Cc1[nH]nc2ccc([Sn](C)(C)C)cc12.
What is the InChIKey of tert-butyl (2S)-4-(3-amino-6-bromopyrazin-2-yl)-2-benzylpiperazine-1-carboxylate;tert-butyl (2S)-4-[3-amino-6-(3-methyl-2H-indazol-5-yl)pyrazin-2-yl]-2-benzylpiperazine-1-carboxylate;trimethyl-(3-methyl-2H-indazol-5-yl)stannane?
The InChIKey is LWVFHPUSOHXRGU-TWZXSTEHSA-N. The full InChI is InChI=1S/C28H33N7O2.C20H26BrN5O2.C8H7N2.3CH3.Sn/c1-18-22-15-20(10-11-23(22)33-32-18)24-16-30-25(29)26(31-24)34-12-13-35(27(36)37-28(2,3)4)21(17-34)14-19-8-6-5-7-9-19;1-20(2,3)28-19(27)26-10-9-25(18-17(22)23-12-16(21)24-18)13-15(26)11-14-7-5-4-6-8-14;1-6-7-4-2-3-5-8(7)10-9-6;;;;/h5-11,15-16,21H,12-14,17H2,1-4H3,(H2,29,30)(H,32,33);4-8,12,15H,9-11,13H2,1-3H3,(H2,22,23);3-5H,1H3,(H,9,10);3*1H3;/t21-;15-;;;;;/m00...../s1.
What are the key properties of tert-butyl (2S)-4-(3-amino-6-bromopyrazin-2-yl)-2-benzylpiperazine-1-carboxylate;tert-butyl (2S)-4-[3-amino-6-(3-methyl-2H-indazol-5-yl)pyrazin-2-yl]-2-benzylpiperazine-1-carboxylate;trimethyl-(3-methyl-2H-indazol-5-yl)stannane?
tert-butyl (2S)-4-(3-amino-6-bromopyrazin-2-yl)-2-benzylpiperazine-1-carboxylate;tert-butyl (2S)-4-[3-amino-6-(3-methyl-2H-indazol-5-yl)pyrazin-2-yl]-2-benzylpiperazine-1-carboxylate;trimethyl-(3-methyl-2H-indazol-5-yl)stannane has a molecular weight of 1242.96 g/mol, XLogP of 10.49, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-(3-amino-6-bromopyrazin-2-yl)-2-benzylpiperazine-1-carboxylate;tert-butyl (2S)-4-[3-amino-6-(3-methyl-2H-indazol-5-yl)pyrazin-2-yl]-2-benzylpiperazine-1-carboxylate;trimethyl-(3-methyl-2H-indazol-5-yl)stannane is sourced from PubChem (CID 159479566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).