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

C51H58N14O2 — CID 159724365

IUPAC3-[(3S)-3-benzylpiperazin-1-yl]-5-(3-methyl-2H-indazol-5-yl)pyrazin-2-amine;tert-butyl (2S)-4-[3-amino-6-(3-methyl-2H-indazol-5-yl)pyrazin-2-yl]-2-benzylpiperazine-1-carboxylate
SMILESCc1[nH]nc2ccc(-c3cnc(N)c(N4CCN(C(=O)OC(C)(C)C)[C@@H](Cc5ccccc5)C4)n3)cc12.Cc1[nH]nc2ccc(-c3cnc(N)c(N4CCN[C@@H](Cc5ccccc5)C4)n3)cc12
InChIInChI=1S/C28H33N7O2.C23H25N7/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;1-15-19-12-17(7-8-20(19)29-28-15)21-13-26-22(24)23(27-21)30-10-9-25-18(14-30)11-16-5-3-2-4-6-16/h5-11,15-16,21H,12-14,17H2,1-4H3,(H2,29,30)(H,32,33);2-8,12-13,18,25H,9-11,14H2,1H3,(H2,24,26)(H,28,29)/t21-;18-/m00/s1
InChIKeyNALFLAIMDLNEQE-WPNSFFRFSA-N
MW899.12 g/mol
LogP7.51
Rot. Bonds8

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

3-[(3S)-3-benzylpiperazin-1-yl]-5-(3-methyl-2H-indazol-5-yl)pyrazin-2-amine;tert-butyl (2S)-4-[3-amino-6-(3-methyl-2H-indazol-5-yl)pyrazin-2-yl]-2-benzylpiperazine-1-carboxylate (PubChem CID 159724365) has the molecular formula C51H58N14O2 and a molecular weight of 899.12 g/mol. Its IUPAC name is 3-[(3S)-3-benzylpiperazin-1-yl]-5-(3-methyl-2H-indazol-5-yl)pyrazin-2-amine;tert-butyl (2S)-4-[3-amino-6-(3-methyl-2H-indazol-5-yl)pyrazin-2-yl]-2-benzylpiperazine-1-carboxylate.

Molecular Properties

Compound Name3-[(3S)-3-benzylpiperazin-1-yl]-5-(3-methyl-2H-indazol-5-yl)pyrazin-2-amine;tert-butyl (2S)-4-[3-amino-6-(3-methyl-2H-indazol-5-yl)pyrazin-2-yl]-2-benzylpiperazine-1-carboxylate
PubChem CID159724365
Molecular FormulaC51H58N14O2
Molecular Weight899.12 g/mol
Exact Mass898.49
IUPAC Name3-[(3S)-3-benzylpiperazin-1-yl]-5-(3-methyl-2H-indazol-5-yl)pyrazin-2-amine;tert-butyl (2S)-4-[3-amino-6-(3-methyl-2H-indazol-5-yl)pyrazin-2-yl]-2-benzylpiperazine-1-carboxylate
SMILESCc1[nH]nc2ccc(-c3cnc(N)c(N4CCN(C(=O)OC(C)(C)C)[C@@H](Cc5ccccc5)C4)n3)cc12.Cc1[nH]nc2ccc(-c3cnc(N)c(N4CCN[C@@H](Cc5ccccc5)C4)n3)cc12
InChIInChI=1S/C28H33N7O2.C23H25N7/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;1-15-19-12-17(7-8-20(19)29-28-15)21-13-26-22(24)23(27-21)30-10-9-25-18(14-30)11-16-5-3-2-4-6-16/h5-11,15-16,21H,12-14,17H2,1-4H3,(H2,29,30)(H,32,33);2-8,12-13,18,25H,9-11,14H2,1H3,(H2,24,26)(H,28,29)/t21-;18-/m00/s1
InChIKeyNALFLAIMDLNEQE-WPNSFFRFSA-N
XLogP7.51
TPSA209.01 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.12
LogP ≤ 57.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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

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Related Compounds

N-[1-[1-[(4-tert-butylphenyl)methyl]imidazol-2-yl]-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11204498
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-[1-[1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11250445
N-[1-[1-[(4-fluorophenyl)methyl]imidazol-2-yl]-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11250446
N-[1-[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 11411030
N-(1-(1-((2-Chloro-6-methylpyridin-4-yl)methyl)-1H-imidazol-2-yl)-2-(7-methyl-1H-indazol-5-yl)ethyl)-4-(2-oxo-1,2-dihydroquinazolin-3(4H)-yl)piperidine-1-carboxamide
CID 11422298
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-[1-isoquinolin-3-yl-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11467108
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
[3-(6-piperazin-1-yl-2-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]urea
CID 71253517

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-benzylpiperazin-1-yl]-5-(3-methyl-2H-indazol-5-yl)pyrazin-2-amine;tert-butyl (2S)-4-[3-amino-6-(3-methyl-2H-indazol-5-yl)pyrazin-2-yl]-2-benzylpiperazine-1-carboxylate?
The IUPAC name of 3-[(3S)-3-benzylpiperazin-1-yl]-5-(3-methyl-2H-indazol-5-yl)pyrazin-2-amine;tert-butyl (2S)-4-[3-amino-6-(3-methyl-2H-indazol-5-yl)pyrazin-2-yl]-2-benzylpiperazine-1-carboxylate (CID 159724365) is 3-[(3S)-3-benzylpiperazin-1-yl]-5-(3-methyl-2H-indazol-5-yl)pyrazin-2-amine;tert-butyl (2S)-4-[3-amino-6-(3-methyl-2H-indazol-5-yl)pyrazin-2-yl]-2-benzylpiperazine-1-carboxylate.
What is the SMILES notation for 3-[(3S)-3-benzylpiperazin-1-yl]-5-(3-methyl-2H-indazol-5-yl)pyrazin-2-amine;tert-butyl (2S)-4-[3-amino-6-(3-methyl-2H-indazol-5-yl)pyrazin-2-yl]-2-benzylpiperazine-1-carboxylate?
The canonical SMILES for 3-[(3S)-3-benzylpiperazin-1-yl]-5-(3-methyl-2H-indazol-5-yl)pyrazin-2-amine;tert-butyl (2S)-4-[3-amino-6-(3-methyl-2H-indazol-5-yl)pyrazin-2-yl]-2-benzylpiperazine-1-carboxylate is Cc1[nH]nc2ccc(-c3cnc(N)c(N4CCN(C(=O)OC(C)(C)C)[C@@H](Cc5ccccc5)C4)n3)cc12.Cc1[nH]nc2ccc(-c3cnc(N)c(N4CCN[C@@H](Cc5ccccc5)C4)n3)cc12.
What is the InChIKey of 3-[(3S)-3-benzylpiperazin-1-yl]-5-(3-methyl-2H-indazol-5-yl)pyrazin-2-amine;tert-butyl (2S)-4-[3-amino-6-(3-methyl-2H-indazol-5-yl)pyrazin-2-yl]-2-benzylpiperazine-1-carboxylate?
The InChIKey is NALFLAIMDLNEQE-WPNSFFRFSA-N. The full InChI is InChI=1S/C28H33N7O2.C23H25N7/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;1-15-19-12-17(7-8-20(19)29-28-15)21-13-26-22(24)23(27-21)30-10-9-25-18(14-30)11-16-5-3-2-4-6-16/h5-11,15-16,21H,12-14,17H2,1-4H3,(H2,29,30)(H,32,33);2-8,12-13,18,25H,9-11,14H2,1H3,(H2,24,26)(H,28,29)/t21-;18-/m00/s1.
What are the key properties of 3-[(3S)-3-benzylpiperazin-1-yl]-5-(3-methyl-2H-indazol-5-yl)pyrazin-2-amine;tert-butyl (2S)-4-[3-amino-6-(3-methyl-2H-indazol-5-yl)pyrazin-2-yl]-2-benzylpiperazine-1-carboxylate?
3-[(3S)-3-benzylpiperazin-1-yl]-5-(3-methyl-2H-indazol-5-yl)pyrazin-2-amine;tert-butyl (2S)-4-[3-amino-6-(3-methyl-2H-indazol-5-yl)pyrazin-2-yl]-2-benzylpiperazine-1-carboxylate has a molecular weight of 899.12 g/mol, XLogP of 7.51, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-benzylpiperazin-1-yl]-5-(3-methyl-2H-indazol-5-yl)pyrazin-2-amine;tert-butyl (2S)-4-[3-amino-6-(3-methyl-2H-indazol-5-yl)pyrazin-2-yl]-2-benzylpiperazine-1-carboxylate is sourced from PubChem (CID 159724365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).