tert-butyl 4-[4-[4-[(2-benzyl-4-methoxy-4-oxobutyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate

C35H42N8O4 — CID 67127971

IUPACtert-butyl 4-[4-[4-[(2-benzyl-4-methoxy-4-oxobutyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCOC(=O)CC(CNc1cc(Nc2cnccn2)nc(-c2ccnc(N3CCN(C(=O)OC(C)(C)C)CC3)c2)c1)Cc1ccccc1
InChIInChI=1S/C35H42N8O4/c1-35(2,3)47-34(45)43-16-14-42(15-17-43)32-20-27(10-11-38-32)29-21-28(22-30(40-29)41-31-24-36-12-13-37-31)39-23-26(19-33(44)46-4)18-25-8-6-5-7-9-25/h5-13,20-22,24,26H,14-19,23H2,1-4H3,(H2,37,39,40,41)
InChIKeyAXQQLDPVXMFMOD-UHFFFAOYSA-N
MW638.77 g/mol
LogP5.57
Rot. Bonds11

About tert-butyl 4-[4-[4-[(2-benzyl-4-methoxy-4-oxobutyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[4-[4-[(2-benzyl-4-methoxy-4-oxobutyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 67127971) has the molecular formula C35H42N8O4 and a molecular weight of 638.77 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-[(2-benzyl-4-methoxy-4-oxobutyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-[(2-benzyl-4-methoxy-4-oxobutyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID67127971
Molecular FormulaC35H42N8O4
Molecular Weight638.77 g/mol
Exact Mass638.33
IUPAC Nametert-butyl 4-[4-[4-[(2-benzyl-4-methoxy-4-oxobutyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCOC(=O)CC(CNc1cc(Nc2cnccn2)nc(-c2ccnc(N3CCN(C(=O)OC(C)(C)C)CC3)c2)c1)Cc1ccccc1
InChIInChI=1S/C35H42N8O4/c1-35(2,3)47-34(45)43-16-14-42(15-17-43)32-20-27(10-11-38-32)29-21-28(22-30(40-29)41-31-24-36-12-13-37-31)39-23-26(19-33(44)46-4)18-25-8-6-5-7-9-25/h5-13,20-22,24,26H,14-19,23H2,1-4H3,(H2,37,39,40,41)
InChIKeyAXQQLDPVXMFMOD-UHFFFAOYSA-N
XLogP5.57
TPSA134.70 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500638.77
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[4-[4-[(2-benzyl-4-methoxy-4-oxobutyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-[(2-benzyl-4-methoxy-4-oxobutyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-[(2-benzyl-4-methoxy-4-oxobutyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate (CID 67127971) is tert-butyl 4-[4-[4-[(2-benzyl-4-methoxy-4-oxobutyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-[(2-benzyl-4-methoxy-4-oxobutyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-[(2-benzyl-4-methoxy-4-oxobutyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate is COC(=O)CC(CNc1cc(Nc2cnccn2)nc(-c2ccnc(N3CCN(C(=O)OC(C)(C)C)CC3)c2)c1)Cc1ccccc1.
What is the InChIKey of tert-butyl 4-[4-[4-[(2-benzyl-4-methoxy-4-oxobutyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is AXQQLDPVXMFMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N8O4/c1-35(2,3)47-34(45)43-16-14-42(15-17-43)32-20-27(10-11-38-32)29-21-28(22-30(40-29)41-31-24-36-12-13-37-31)39-23-26(19-33(44)46-4)18-25-8-6-5-7-9-25/h5-13,20-22,24,26H,14-19,23H2,1-4H3,(H2,37,39,40,41).
What are the key properties of tert-butyl 4-[4-[4-[(2-benzyl-4-methoxy-4-oxobutyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[4-[(2-benzyl-4-methoxy-4-oxobutyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 638.77 g/mol, XLogP of 5.57, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-[(2-benzyl-4-methoxy-4-oxobutyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 67127971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).