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

C38H38F2N4O6 — CID 130383444

About 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

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 (PubChem CID 130383444) has the molecular formula C38H38F2N4O6 and a molecular weight of 684.74 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]amino]phenyl]-2-oxopiperidine-1-carboxylate.

Molecular Properties

• Compound Name: 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
• PubChem CID: 130383444
• Molecular Formula: C38H38F2N4O6
• Molecular Weight: 684.74 g/mol
• Exact Mass: 684.28
• IUPAC Name: 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
• SMILES: COc1ccc(CC2Cc3nc(-c4c(F)cccc4F)nc(Nc4ccc(C5CCCN(C(=O)OC(C)(C)C)C5=O)cc4)c3C2=O)c(OC)c1
• InChI: InChI=1S/C38H38F2N4O6/c1-38(2,3)50-37(47)44-17-7-8-26(36(44)46)21-11-14-24(15-12-21)41-35-32-29(42-34(43-35)31-27(39)9-6-10-28(31)40)19-23(33(32)45)18-22-13-16-25(48-4)20-30(22)49-5/h6,9-16,20,23,26H,7-8,17-19H2,1-5H3,(H,41,42,43)
• InChIKey: QBEFZPIIQYKKIS-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 119.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.74
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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]amino]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]amino]phenyl]-2-oxopiperidine-1-carboxylate (CID 130383444) is 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.

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]amino]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]amino]phenyl]-2-oxopiperidine-1-carboxylate is COc1ccc(CC2Cc3nc(-c4c(F)cccc4F)nc(Nc4ccc(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]amino]phenyl]-2-oxopiperidine-1-carboxylate?

The InChIKey is QBEFZPIIQYKKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38F2N4O6/c1-38(2,3)50-37(47)44-17-7-8-26(36(44)46)21-11-14-24(15-12-21)41-35-32-29(42-34(43-35)31-27(39)9-6-10-28(31)40)19-23(33(32)45)18-22-13-16-25(48-4)20-30(22)49-5/h6,9-16,20,23,26H,7-8,17-19H2,1-5H3,(H,41,42,43).

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]amino]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]amino]phenyl]-2-oxopiperidine-1-carboxylate has a molecular weight of 684.74 g/mol, XLogP of 7.42, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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]amino]phenyl]-2-oxopiperidine-1-carboxylate is sourced from PubChem (CID 130383444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).