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

C35H42F2N8O4 — CID 163381430

IUPACtert-butyl 4-[6-[[5-fluoro-4-[8-fluoro-2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
SMILESCc1cc(C(C)NC(=O)OC(C)(C)C)c2cc(-c3nc(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)cc(F)c2n1
InChIInChI=1S/C35H42F2N8O4/c1-20-15-24(21(2)41-32(46)48-34(3,4)5)25-16-22(17-26(36)30(25)40-20)29-27(37)19-39-31(43-29)42-28-10-9-23(18-38-28)44-11-13-45(14-12-44)33(47)49-35(6,7)8/h9-10,15-19,21H,11-14H2,1-8H3,(H,41,46)(H,38,39,42,43)
InChIKeyJVTBUCNORVHGFW-UHFFFAOYSA-N
MW676.77 g/mol
LogP7.06
Rot. Bonds6

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

tert-butyl 4-[6-[[5-fluoro-4-[8-fluoro-2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 163381430) has the molecular formula C35H42F2N8O4 and a molecular weight of 676.77 g/mol. Its IUPAC name is tert-butyl 4-[6-[[5-fluoro-4-[8-fluoro-2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[[5-fluoro-4-[8-fluoro-2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
PubChem CID163381430
Molecular FormulaC35H42F2N8O4
Molecular Weight676.77 g/mol
Exact Mass676.33
IUPAC Nametert-butyl 4-[6-[[5-fluoro-4-[8-fluoro-2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
SMILESCc1cc(C(C)NC(=O)OC(C)(C)C)c2cc(-c3nc(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)cc(F)c2n1
InChIInChI=1S/C35H42F2N8O4/c1-20-15-24(21(2)41-32(46)48-34(3,4)5)25-16-22(17-26(36)30(25)40-20)29-27(37)19-39-31(43-29)42-28-10-9-23(18-38-28)44-11-13-45(14-12-44)33(47)49-35(6,7)8/h9-10,15-19,21H,11-14H2,1-8H3,(H,41,46)(H,38,39,42,43)
InChIKeyJVTBUCNORVHGFW-UHFFFAOYSA-N
XLogP7.06
TPSA134.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.77
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[6-[[5-fluoro-4-[8-fluoro-2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-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-2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[[5-fluoro-4-[8-fluoro-2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate (CID 163381430) is tert-butyl 4-[6-[[5-fluoro-4-[8-fluoro-2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[[5-fluoro-4-[8-fluoro-2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[[5-fluoro-4-[8-fluoro-2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate is Cc1cc(C(C)NC(=O)OC(C)(C)C)c2cc(-c3nc(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)cc(F)c2n1.
What is the InChIKey of tert-butyl 4-[6-[[5-fluoro-4-[8-fluoro-2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is JVTBUCNORVHGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42F2N8O4/c1-20-15-24(21(2)41-32(46)48-34(3,4)5)25-16-22(17-26(36)30(25)40-20)29-27(37)19-39-31(43-29)42-28-10-9-23(18-38-28)44-11-13-45(14-12-44)33(47)49-35(6,7)8/h9-10,15-19,21H,11-14H2,1-8H3,(H,41,46)(H,38,39,42,43).
What are the key properties of tert-butyl 4-[6-[[5-fluoro-4-[8-fluoro-2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-[[5-fluoro-4-[8-fluoro-2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 676.77 g/mol, XLogP of 7.06, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[[5-fluoro-4-[8-fluoro-2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 163381430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).