tert-butyl 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-6,7-dihydrocyclopenta[d]pyrimidin-4-yl]methyl]phenyl]-2-oxopiperidine-1-carboxylate

C39H39F2N3O6 — CID 157134931

IUPACtert-butyl 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-6,7-dihydrocyclopenta[d]pyrimidin-4-yl]methyl]phenyl]-2-oxopiperidine-1-carboxylate
SMILESCOc1ccc(CC2Cc3nc(-c4c(F)cccc4F)nc(Cc4ccc(C5CCCN(C(=O)OC(C)(C)C)C5=O)cc4)c3C2=O)c(OC)c1
InChIInChI=1S/C39H39F2N3O6/c1-39(2,3)50-38(47)44-17-7-8-27(37(44)46)23-13-11-22(12-14-23)18-30-34-31(43-36(42-30)33-28(40)9-6-10-29(33)41)20-25(35(34)45)19-24-15-16-26(48-4)21-32(24)49-5/h6,9-16,21,25,27H,7-8,17-20H2,1-5H3
InChIKeyQMBXTGIUKNNVIW-UHFFFAOYSA-N
MW683.75 g/mol
LogP7.27
Rot. Bonds8

About tert-butyl 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-6,7-dihydrocyclopenta[d]pyrimidin-4-yl]methyl]phenyl]-2-oxopiperidine-1-carboxylate

tert-butyl 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-6,7-dihydrocyclopenta[d]pyrimidin-4-yl]methyl]phenyl]-2-oxopiperidine-1-carboxylate (PubChem CID 157134931) has the molecular formula C39H39F2N3O6 and a molecular weight of 683.75 g/mol. Its IUPAC name is tert-butyl 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-6,7-dihydrocyclopenta[d]pyrimidin-4-yl]methyl]phenyl]-2-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-6,7-dihydrocyclopenta[d]pyrimidin-4-yl]methyl]phenyl]-2-oxopiperidine-1-carboxylate
PubChem CID157134931
Molecular FormulaC39H39F2N3O6
Molecular Weight683.75 g/mol
Exact Mass683.28
IUPAC Nametert-butyl 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-6,7-dihydrocyclopenta[d]pyrimidin-4-yl]methyl]phenyl]-2-oxopiperidine-1-carboxylate
SMILESCOc1ccc(CC2Cc3nc(-c4c(F)cccc4F)nc(Cc4ccc(C5CCCN(C(=O)OC(C)(C)C)C5=O)cc4)c3C2=O)c(OC)c1
InChIInChI=1S/C39H39F2N3O6/c1-39(2,3)50-38(47)44-17-7-8-27(37(44)46)23-13-11-22(12-14-23)18-30-34-31(43-36(42-30)33-28(40)9-6-10-29(33)41)20-25(35(34)45)19-24-15-16-26(48-4)21-32(24)49-5/h6,9-16,21,25,27H,7-8,17-20H2,1-5H3
InChIKeyQMBXTGIUKNNVIW-UHFFFAOYSA-N
XLogP7.27
TPSA107.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.75
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-6,7-dihydrocyclopenta[d]pyrimidin-4-yl]methyl]phenyl]-2-oxopiperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2,4-dimethyl-3-oxopiperazine-1-carboxylate
CID 118348248
tert-butyl 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2-oxopiperidine-1-carboxylate
CID 118395226
tert-butyl 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1,3-dimethyl-2-oxopiperidine-4-carboxylate
CID 118395271
Tert-butyl 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-6,7-dihydrocyclopenta[d]pyrimidin-4-yl]amino]phenyl]-2-oxopiperidine-1-carboxylate
CID 130383444
methyl (2S)-2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 132043380
methyl 2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 132053527
4-[(4-cyclobutyloxyphenyl)methyl]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 162459489
methyl 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]cyclobutane-1-carboxylate
CID 157184310
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-[1-(2-hydroxy-2-methylpropyl)-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 157227233
2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-N-ethyl-2-methylpropanamide
CID 157410147
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-[3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 157436987
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-[(3S)-1,3,5,5-tetramethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 157462780

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-6,7-dihydrocyclopenta[d]pyrimidin-4-yl]methyl]phenyl]-2-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-6,7-dihydrocyclopenta[d]pyrimidin-4-yl]methyl]phenyl]-2-oxopiperidine-1-carboxylate (CID 157134931) is tert-butyl 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-6,7-dihydrocyclopenta[d]pyrimidin-4-yl]methyl]phenyl]-2-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-6,7-dihydrocyclopenta[d]pyrimidin-4-yl]methyl]phenyl]-2-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-6,7-dihydrocyclopenta[d]pyrimidin-4-yl]methyl]phenyl]-2-oxopiperidine-1-carboxylate is COc1ccc(CC2Cc3nc(-c4c(F)cccc4F)nc(Cc4ccc(C5CCCN(C(=O)OC(C)(C)C)C5=O)cc4)c3C2=O)c(OC)c1.
What is the InChIKey of tert-butyl 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-6,7-dihydrocyclopenta[d]pyrimidin-4-yl]methyl]phenyl]-2-oxopiperidine-1-carboxylate?
The InChIKey is QMBXTGIUKNNVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39F2N3O6/c1-39(2,3)50-38(47)44-17-7-8-27(37(44)46)23-13-11-22(12-14-23)18-30-34-31(43-36(42-30)33-28(40)9-6-10-29(33)41)20-25(35(34)45)19-24-15-16-26(48-4)21-32(24)49-5/h6,9-16,21,25,27H,7-8,17-20H2,1-5H3.
What are the key properties of tert-butyl 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-6,7-dihydrocyclopenta[d]pyrimidin-4-yl]methyl]phenyl]-2-oxopiperidine-1-carboxylate?
tert-butyl 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-6,7-dihydrocyclopenta[d]pyrimidin-4-yl]methyl]phenyl]-2-oxopiperidine-1-carboxylate has a molecular weight of 683.75 g/mol, XLogP of 7.27, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-6,7-dihydrocyclopenta[d]pyrimidin-4-yl]methyl]phenyl]-2-oxopiperidine-1-carboxylate is sourced from PubChem (CID 157134931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).