tert-butyl 4-[4-[4-[(2-methyl-3-phenylpropanoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate

C33H38N8O3 — CID 67127999

IUPACtert-butyl 4-[4-[4-[(2-methyl-3-phenylpropanoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(Cc1ccccc1)C(=O)Nc1cc(Nc2cnccn2)nc(-c2ccnc(N3CCN(C(=O)OC(C)(C)C)CC3)c2)c1
InChIInChI=1S/C33H38N8O3/c1-23(18-24-8-6-5-7-9-24)31(42)37-26-20-27(38-28(21-26)39-29-22-34-12-13-35-29)25-10-11-36-30(19-25)40-14-16-41(17-15-40)32(43)44-33(2,3)4/h5-13,19-23H,14-18H2,1-4H3,(H2,35,37,38,39,42)
InChIKeyGJHVAQLICNAFPG-UHFFFAOYSA-N
MW594.72 g/mol
LogP5.55
Rot. Bonds8

About tert-butyl 4-[4-[4-[(2-methyl-3-phenylpropanoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[4-[4-[(2-methyl-3-phenylpropanoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 67127999) has the molecular formula C33H38N8O3 and a molecular weight of 594.72 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-[(2-methyl-3-phenylpropanoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-[(2-methyl-3-phenylpropanoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID67127999
Molecular FormulaC33H38N8O3
Molecular Weight594.72 g/mol
Exact Mass594.31
IUPAC Nametert-butyl 4-[4-[4-[(2-methyl-3-phenylpropanoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(Cc1ccccc1)C(=O)Nc1cc(Nc2cnccn2)nc(-c2ccnc(N3CCN(C(=O)OC(C)(C)C)CC3)c2)c1
InChIInChI=1S/C33H38N8O3/c1-23(18-24-8-6-5-7-9-24)31(42)37-26-20-27(38-28(21-26)39-29-22-34-12-13-35-29)25-10-11-36-30(19-25)40-14-16-41(17-15-40)32(43)44-33(2,3)4/h5-13,19-23H,14-18H2,1-4H3,(H2,35,37,38,39,42)
InChIKeyGJHVAQLICNAFPG-UHFFFAOYSA-N
XLogP5.55
TPSA125.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.72
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-[(2-methyl-3-phenylpropanoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-[(2-methyl-3-phenylpropanoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate (CID 67127999) is tert-butyl 4-[4-[4-[(2-methyl-3-phenylpropanoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-[(2-methyl-3-phenylpropanoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-[(2-methyl-3-phenylpropanoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate is CC(Cc1ccccc1)C(=O)Nc1cc(Nc2cnccn2)nc(-c2ccnc(N3CCN(C(=O)OC(C)(C)C)CC3)c2)c1.
What is the InChIKey of tert-butyl 4-[4-[4-[(2-methyl-3-phenylpropanoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is GJHVAQLICNAFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N8O3/c1-23(18-24-8-6-5-7-9-24)31(42)37-26-20-27(38-28(21-26)39-29-22-34-12-13-35-29)25-10-11-36-30(19-25)40-14-16-41(17-15-40)32(43)44-33(2,3)4/h5-13,19-23H,14-18H2,1-4H3,(H2,35,37,38,39,42).
What are the key properties of tert-butyl 4-[4-[4-[(2-methyl-3-phenylpropanoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[4-[(2-methyl-3-phenylpropanoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 594.72 g/mol, XLogP of 5.55, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-[(2-methyl-3-phenylpropanoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 67127999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).