tert-butyl 4-[4-[3-[(5-fluoro-2-pyridinyl)amino]isoquinolin-1-yl]-2-pyridinyl]piperazine-1-carboxylate

C28H29FN6O2 — CID 67128128

IUPACtert-butyl 4-[4-[3-[(5-fluoro-2-pyridinyl)amino]isoquinolin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(-c3nc(Nc4ccc(F)cn4)cc4ccccc34)ccn2)CC1
InChIInChI=1S/C28H29FN6O2/c1-28(2,3)37-27(36)35-14-12-34(13-15-35)25-17-20(10-11-30-25)26-22-7-5-4-6-19(22)16-24(33-26)32-23-9-8-21(29)18-31-23/h4-11,16-18H,12-15H2,1-3H3,(H,31,32,33)
InChIKeyPXYUCKNLBMHJBG-UHFFFAOYSA-N
MW500.58 g/mol
LogP5.63
Rot. Bonds4

About tert-butyl 4-[4-[3-[(5-fluoro-2-pyridinyl)amino]isoquinolin-1-yl]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[4-[3-[(5-fluoro-2-pyridinyl)amino]isoquinolin-1-yl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 67128128) has the molecular formula C28H29FN6O2 and a molecular weight of 500.58 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-[(5-fluoro-2-pyridinyl)amino]isoquinolin-1-yl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-[(5-fluoro-2-pyridinyl)amino]isoquinolin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID67128128
Molecular FormulaC28H29FN6O2
Molecular Weight500.58 g/mol
Exact Mass500.23
IUPAC Nametert-butyl 4-[4-[3-[(5-fluoro-2-pyridinyl)amino]isoquinolin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(-c3nc(Nc4ccc(F)cn4)cc4ccccc34)ccn2)CC1
InChIInChI=1S/C28H29FN6O2/c1-28(2,3)37-27(36)35-14-12-34(13-15-35)25-17-20(10-11-30-25)26-22-7-5-4-6-19(22)16-24(33-26)32-23-9-8-21(29)18-31-23/h4-11,16-18H,12-15H2,1-3H3,(H,31,32,33)
InChIKeyPXYUCKNLBMHJBG-UHFFFAOYSA-N
XLogP5.63
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.58
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-[(5-fluoro-2-pyridinyl)amino]isoquinolin-1-yl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[3-[(5-fluoro-2-pyridinyl)amino]isoquinolin-1-yl]-2-pyridinyl]piperazine-1-carboxylate (CID 67128128) is tert-butyl 4-[4-[3-[(5-fluoro-2-pyridinyl)amino]isoquinolin-1-yl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[3-[(5-fluoro-2-pyridinyl)amino]isoquinolin-1-yl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[3-[(5-fluoro-2-pyridinyl)amino]isoquinolin-1-yl]-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(-c3nc(Nc4ccc(F)cn4)cc4ccccc34)ccn2)CC1.
What is the InChIKey of tert-butyl 4-[4-[3-[(5-fluoro-2-pyridinyl)amino]isoquinolin-1-yl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is PXYUCKNLBMHJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O2/c1-28(2,3)37-27(36)35-14-12-34(13-15-35)25-17-20(10-11-30-25)26-22-7-5-4-6-19(22)16-24(33-26)32-23-9-8-21(29)18-31-23/h4-11,16-18H,12-15H2,1-3H3,(H,31,32,33).
What are the key properties of tert-butyl 4-[4-[3-[(5-fluoro-2-pyridinyl)amino]isoquinolin-1-yl]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[3-[(5-fluoro-2-pyridinyl)amino]isoquinolin-1-yl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 500.58 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[3-[(5-fluoro-2-pyridinyl)amino]isoquinolin-1-yl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 67128128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).