tert-butyl 4-[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]piperazine-1-carboxylate

C26H28N8O2 — CID 155541291

IUPACtert-butyl 4-[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(-c3ccc4c(Nc5cnccn5)ccnc4c3)cn2)CC1
InChIInChI=1S/C26H28N8O2/c1-26(2,3)36-25(35)34-12-10-33(11-13-34)24-30-15-19(16-31-24)18-4-5-20-21(6-7-28-22(20)14-18)32-23-17-27-8-9-29-23/h4-9,14-17H,10-13H2,1-3H3,(H,28,29,32)
InChIKeyAEQFCZXRWCPMMC-UHFFFAOYSA-N
MW484.56 g/mol
LogP4.28
Rot. Bonds4

About tert-butyl 4-[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 155541291) has the molecular formula C26H28N8O2 and a molecular weight of 484.56 g/mol. Its IUPAC name is tert-butyl 4-[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID155541291
Molecular FormulaC26H28N8O2
Molecular Weight484.56 g/mol
Exact Mass484.23
IUPAC Nametert-butyl 4-[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(-c3ccc4c(Nc5cnccn5)ccnc4c3)cn2)CC1
InChIInChI=1S/C26H28N8O2/c1-26(2,3)36-25(35)34-12-10-33(11-13-34)24-30-15-19(16-31-24)18-4-5-20-21(6-7-28-22(20)14-18)32-23-17-27-8-9-29-23/h4-9,14-17H,10-13H2,1-3H3,(H,28,29,32)
InChIKeyAEQFCZXRWCPMMC-UHFFFAOYSA-N
XLogP4.28
TPSA109.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]piperazine-1-carboxylate (CID 155541291) is tert-butyl 4-[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncc(-c3ccc4c(Nc5cnccn5)ccnc4c3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is AEQFCZXRWCPMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O2/c1-26(2,3)36-25(35)34-12-10-33(11-13-34)24-30-15-19(16-31-24)18-4-5-20-21(6-7-28-22(20)14-18)32-23-17-27-8-9-29-23/h4-9,14-17H,10-13H2,1-3H3,(H,28,29,32).
What are the key properties of tert-butyl 4-[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 484.56 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 155541291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).