tert-butyl 4-[[3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-7-fluoroquinolin-2-yl]methyl]piperazine-1-carboxylate

C26H31FN8O2 — CID 56600125

IUPACtert-butyl 4-[[3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-7-fluoroquinolin-2-yl]methyl]piperazine-1-carboxylate
SMILESC[C@H](Nc1ncnc(N)c1C#N)c1cc2ccc(F)cc2nc1CN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C26H31FN8O2/c1-16(32-24-20(13-28)23(29)30-15-31-24)19-11-17-5-6-18(27)12-21(17)33-22(19)14-34-7-9-35(10-8-34)25(36)37-26(2,3)4/h5-6,11-12,15-16H,7-10,14H2,1-4H3,(H3,29,30,31,32)/t16-/m0/s1
InChIKeyOXIZVWZQFPKYAF-INIZCTEOSA-N
MW506.59 g/mol
LogP3.84
Rot. Bonds5

About tert-butyl 4-[[3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-7-fluoroquinolin-2-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-7-fluoroquinolin-2-yl]methyl]piperazine-1-carboxylate (PubChem CID 56600125) has the molecular formula C26H31FN8O2 and a molecular weight of 506.59 g/mol. Its IUPAC name is tert-butyl 4-[[3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-7-fluoroquinolin-2-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-7-fluoroquinolin-2-yl]methyl]piperazine-1-carboxylate
PubChem CID56600125
Molecular FormulaC26H31FN8O2
Molecular Weight506.59 g/mol
Exact Mass506.26
IUPAC Nametert-butyl 4-[[3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-7-fluoroquinolin-2-yl]methyl]piperazine-1-carboxylate
SMILESC[C@H](Nc1ncnc(N)c1C#N)c1cc2ccc(F)cc2nc1CN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C26H31FN8O2/c1-16(32-24-20(13-28)23(29)30-15-31-24)19-11-17-5-6-18(27)12-21(17)33-22(19)14-34-7-9-35(10-8-34)25(36)37-26(2,3)4/h5-6,11-12,15-16H,7-10,14H2,1-4H3,(H3,29,30,31,32)/t16-/m0/s1
InChIKeyOXIZVWZQFPKYAF-INIZCTEOSA-N
XLogP3.84
TPSA133.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.59
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-7-fluoroquinolin-2-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-7-fluoroquinolin-2-yl]methyl]piperazine-1-carboxylate (CID 56600125) is tert-butyl 4-[[3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-7-fluoroquinolin-2-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-7-fluoroquinolin-2-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-7-fluoroquinolin-2-yl]methyl]piperazine-1-carboxylate is C[C@H](Nc1ncnc(N)c1C#N)c1cc2ccc(F)cc2nc1CN1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-7-fluoroquinolin-2-yl]methyl]piperazine-1-carboxylate?
The InChIKey is OXIZVWZQFPKYAF-INIZCTEOSA-N. The full InChI is InChI=1S/C26H31FN8O2/c1-16(32-24-20(13-28)23(29)30-15-31-24)19-11-17-5-6-18(27)12-21(17)33-22(19)14-34-7-9-35(10-8-34)25(36)37-26(2,3)4/h5-6,11-12,15-16H,7-10,14H2,1-4H3,(H3,29,30,31,32)/t16-/m0/s1.
What are the key properties of tert-butyl 4-[[3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-7-fluoroquinolin-2-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-7-fluoroquinolin-2-yl]methyl]piperazine-1-carboxylate has a molecular weight of 506.59 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-7-fluoroquinolin-2-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 56600125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).