tert-butyl 4-[6-[[5-fluoro-4-[8-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperidine-1-carboxylate

C35H41F2N7O4 — CID 163381429

IUPACtert-butyl 4-[6-[[5-fluoro-4-[8-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperidine-1-carboxylate
SMILESCC(NC(=O)OC(C)(C)C)c1ccnc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)cc12
InChIInChI=1S/C35H41F2N7O4/c1-20(41-32(45)47-34(2,3)4)24-10-13-38-30-25(24)16-23(17-26(30)36)29-27(37)19-40-31(43-29)42-28-9-8-22(18-39-28)21-11-14-44(15-12-21)33(46)48-35(5,6)7/h8-10,13,16-21H,11-12,14-15H2,1-7H3,(H,41,45)(H,39,40,42,43)
InChIKeyKWHGCAUEGNZVLM-UHFFFAOYSA-N
MW661.75 g/mol
LogP7.81
Rot. Bonds6

About tert-butyl 4-[6-[[5-fluoro-4-[8-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperidine-1-carboxylate

tert-butyl 4-[6-[[5-fluoro-4-[8-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperidine-1-carboxylate (PubChem CID 163381429) has the molecular formula C35H41F2N7O4 and a molecular weight of 661.75 g/mol. Its IUPAC name is tert-butyl 4-[6-[[5-fluoro-4-[8-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[[5-fluoro-4-[8-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperidine-1-carboxylate
PubChem CID163381429
Molecular FormulaC35H41F2N7O4
Molecular Weight661.75 g/mol
Exact Mass661.32
IUPAC Nametert-butyl 4-[6-[[5-fluoro-4-[8-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperidine-1-carboxylate
SMILESCC(NC(=O)OC(C)(C)C)c1ccnc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)cc12
InChIInChI=1S/C35H41F2N7O4/c1-20(41-32(45)47-34(2,3)4)24-10-13-38-30-25(24)16-23(17-26(30)36)29-27(37)19-40-31(43-29)42-28-9-8-22(18-39-28)21-11-14-44(15-12-21)33(46)48-35(5,6)7/h8-10,13,16-21H,11-12,14-15H2,1-7H3,(H,41,45)(H,39,40,42,43)
InChIKeyKWHGCAUEGNZVLM-UHFFFAOYSA-N
XLogP7.81
TPSA131.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.75
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[6-[[5-fluoro-4-[8-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[[5-fluoro-4-[8-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[[5-fluoro-4-[8-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperidine-1-carboxylate (CID 163381429) is tert-butyl 4-[6-[[5-fluoro-4-[8-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[[5-fluoro-4-[8-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[[5-fluoro-4-[8-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperidine-1-carboxylate is CC(NC(=O)OC(C)(C)C)c1ccnc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)cc12.
What is the InChIKey of tert-butyl 4-[6-[[5-fluoro-4-[8-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperidine-1-carboxylate?
The InChIKey is KWHGCAUEGNZVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F2N7O4/c1-20(41-32(45)47-34(2,3)4)24-10-13-38-30-25(24)16-23(17-26(30)36)29-27(37)19-40-31(43-29)42-28-9-8-22(18-39-28)21-11-14-44(15-12-21)33(46)48-35(5,6)7/h8-10,13,16-21H,11-12,14-15H2,1-7H3,(H,41,45)(H,39,40,42,43).
What are the key properties of tert-butyl 4-[6-[[5-fluoro-4-[8-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperidine-1-carboxylate?
tert-butyl 4-[6-[[5-fluoro-4-[8-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperidine-1-carboxylate has a molecular weight of 661.75 g/mol, XLogP of 7.81, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[[5-fluoro-4-[8-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 163381429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).