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]piperazine-1-carboxylate

C34H40F2N8O4 — CID 163381422

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]piperazine-1-carboxylate
SMILESCC(NC(=O)OC(C)(C)C)c1ccnc2c(F)cc(-c3nc(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)cc12
InChIInChI=1S/C34H40F2N8O4/c1-20(40-31(45)47-33(2,3)4)23-10-11-37-29-24(23)16-21(17-25(29)35)28-26(36)19-39-30(42-28)41-27-9-8-22(18-38-27)43-12-14-44(15-13-43)32(46)48-34(5,6)7/h8-11,16-20H,12-15H2,1-7H3,(H,40,45)(H,38,39,41,42)
InChIKeyPQSCVBGGCNBTGE-UHFFFAOYSA-N
MW662.74 g/mol
LogP6.75
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]piperazine-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]piperazine-1-carboxylate (PubChem CID 163381422) has the molecular formula C34H40F2N8O4 and a molecular weight of 662.74 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]piperazine-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]piperazine-1-carboxylate
PubChem CID163381422
Molecular FormulaC34H40F2N8O4
Molecular Weight662.74 g/mol
Exact Mass662.31
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]piperazine-1-carboxylate
SMILESCC(NC(=O)OC(C)(C)C)c1ccnc2c(F)cc(-c3nc(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)cc12
InChIInChI=1S/C34H40F2N8O4/c1-20(40-31(45)47-33(2,3)4)23-10-11-37-29-24(23)16-21(17-25(29)35)28-26(36)19-39-30(42-28)41-27-9-8-22(18-38-27)43-12-14-44(15-13-43)32(46)48-34(5,6)7/h8-11,16-20H,12-15H2,1-7H3,(H,40,45)(H,38,39,41,42)
InChIKeyPQSCVBGGCNBTGE-UHFFFAOYSA-N
XLogP6.75
TPSA134.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.74
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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]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-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-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate (CID 163381422) 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]piperazine-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]piperazine-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]piperazine-1-carboxylate is CC(NC(=O)OC(C)(C)C)c1ccnc2c(F)cc(-c3nc(Nc4ccc(N5CCN(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]piperazine-1-carboxylate?
The InChIKey is PQSCVBGGCNBTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F2N8O4/c1-20(40-31(45)47-33(2,3)4)23-10-11-37-29-24(23)16-21(17-25(29)35)28-26(36)19-39-30(42-28)41-27-9-8-22(18-38-27)43-12-14-44(15-13-43)32(46)48-34(5,6)7/h8-11,16-20H,12-15H2,1-7H3,(H,40,45)(H,38,39,41,42).
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]piperazine-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]piperazine-1-carboxylate has a molecular weight of 662.74 g/mol, XLogP of 6.75, 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-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 163381422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).