tert-butyl-[[1-[8-(2,6-difluorophenyl)-4-[5-[(4-fluorophenyl)carbamoyl]-2-methylphenyl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidin-4-yl]methyl]carbamic acid

C37H38F3N7O4 — CID 68701653

About tert-butyl-[[1-[8-(2,6-difluorophenyl)-4-[5-[(4-fluorophenyl)carbamoyl]-2-methylphenyl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidin-4-yl]methyl]carbamic acid

tert-butyl-[[1-[8-(2,6-difluorophenyl)-4-[5-[(4-fluorophenyl)carbamoyl]-2-methylphenyl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidin-4-yl]methyl]carbamic acid (PubChem CID 68701653) has the molecular formula C37H38F3N7O4 and a molecular weight of 701.75 g/mol. Its IUPAC name is tert-butyl-[[1-[8-(2,6-difluorophenyl)-4-[5-[(4-fluorophenyl)carbamoyl]-2-methylphenyl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidin-4-yl]methyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[[1-[8-(2,6-difluorophenyl)-4-[5-[(4-fluorophenyl)carbamoyl]-2-methylphenyl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidin-4-yl]methyl]carbamic acid
• PubChem CID: 68701653
• Molecular Formula: C37H38F3N7O4
• Molecular Weight: 701.75 g/mol
• Exact Mass: 701.29
• IUPAC Name: tert-butyl-[[1-[8-(2,6-difluorophenyl)-4-[5-[(4-fluorophenyl)carbamoyl]-2-methylphenyl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidin-4-yl]methyl]carbamic acid
• SMILES: Cc1ccc(C(=O)Nc2ccc(F)cc2)cc1-c1nc(N2CCC(CN(C(=O)O)C(C)(C)C)CC2)nc2c1CNC(=O)N2c1c(F)cccc1F
• InChI: InChI=1S/C37H38F3N7O4/c1-21-8-9-23(33(48)42-25-12-10-24(38)11-13-25)18-26(21)30-27-19-41-35(49)47(31-28(39)6-5-7-29(31)40)32(27)44-34(43-30)45-16-14-22(15-17-45)20-46(36(50)51)37(2,3)4/h5-13,18,22H,14-17,19-20H2,1-4H3,(H,41,49)(H,42,48)(H,50,51)
• InChIKey: HHCOAMWMRRYVJJ-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 131.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.75
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[1-[8-(2,6-difluorophenyl)-4-[5-[(4-fluorophenyl)carbamoyl]-2-methylphenyl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidin-4-yl]methyl]carbamic acid?

The IUPAC name of tert-butyl-[[1-[8-(2,6-difluorophenyl)-4-[5-[(4-fluorophenyl)carbamoyl]-2-methylphenyl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidin-4-yl]methyl]carbamic acid (CID 68701653) is tert-butyl-[[1-[8-(2,6-difluorophenyl)-4-[5-[(4-fluorophenyl)carbamoyl]-2-methylphenyl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidin-4-yl]methyl]carbamic acid.

What is the SMILES notation for tert-butyl-[[1-[8-(2,6-difluorophenyl)-4-[5-[(4-fluorophenyl)carbamoyl]-2-methylphenyl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidin-4-yl]methyl]carbamic acid?

The canonical SMILES for tert-butyl-[[1-[8-(2,6-difluorophenyl)-4-[5-[(4-fluorophenyl)carbamoyl]-2-methylphenyl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidin-4-yl]methyl]carbamic acid is Cc1ccc(C(=O)Nc2ccc(F)cc2)cc1-c1nc(N2CCC(CN(C(=O)O)C(C)(C)C)CC2)nc2c1CNC(=O)N2c1c(F)cccc1F.

What is the InChIKey of tert-butyl-[[1-[8-(2,6-difluorophenyl)-4-[5-[(4-fluorophenyl)carbamoyl]-2-methylphenyl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidin-4-yl]methyl]carbamic acid?

The InChIKey is HHCOAMWMRRYVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38F3N7O4/c1-21-8-9-23(33(48)42-25-12-10-24(38)11-13-25)18-26(21)30-27-19-41-35(49)47(31-28(39)6-5-7-29(31)40)32(27)44-34(43-30)45-16-14-22(15-17-45)20-46(36(50)51)37(2,3)4/h5-13,18,22H,14-17,19-20H2,1-4H3,(H,41,49)(H,42,48)(H,50,51).

What are the key properties of tert-butyl-[[1-[8-(2,6-difluorophenyl)-4-[5-[(4-fluorophenyl)carbamoyl]-2-methylphenyl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidin-4-yl]methyl]carbamic acid?

tert-butyl-[[1-[8-(2,6-difluorophenyl)-4-[5-[(4-fluorophenyl)carbamoyl]-2-methylphenyl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidin-4-yl]methyl]carbamic acid has a molecular weight of 701.75 g/mol, XLogP of 7.48, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[[1-[8-(2,6-difluorophenyl)-4-[5-[(4-fluorophenyl)carbamoyl]-2-methylphenyl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidin-4-yl]methyl]carbamic acid is sourced from PubChem (CID 68701653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).