tert-butyl 4-[[4-[5-(benzylcarbamoyl)-2-methylphenyl]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C37H39F2N7O4 — CID 11952412

About tert-butyl 4-[[4-[5-(benzylcarbamoyl)-2-methylphenyl]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[4-[5-(benzylcarbamoyl)-2-methylphenyl]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 11952412) has the molecular formula C37H39F2N7O4 and a molecular weight of 683.76 g/mol. Its IUPAC name is tert-butyl 4-[[4-[5-(benzylcarbamoyl)-2-methylphenyl]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[5-(benzylcarbamoyl)-2-methylphenyl]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 11952412
• Molecular Formula: C37H39F2N7O4
• Molecular Weight: 683.76 g/mol
• Exact Mass: 683.30
• IUPAC Name: tert-butyl 4-[[4-[5-(benzylcarbamoyl)-2-methylphenyl]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: Cc1ccc(C(=O)NCc2ccccc2)cc1-c1nc(NC2CCN(C(=O)OC(C)(C)C)CC2)nc2c1CNC(=O)N2c1c(F)cccc1F
• InChI: InChI=1S/C37H39F2N7O4/c1-22-13-14-24(33(47)40-20-23-9-6-5-7-10-23)19-26(22)30-27-21-41-35(48)46(31-28(38)11-8-12-29(31)39)32(27)44-34(43-30)42-25-15-17-45(18-16-25)36(49)50-37(2,3)4/h5-14,19,25H,15-18,20-21H2,1-4H3,(H,40,47)(H,41,48)(H,42,43,44)
• InChIKey: RFKBOHDSSCLKOZ-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 128.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.76
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[5-(benzylcarbamoyl)-2-methylphenyl]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4-[5-(benzylcarbamoyl)-2-methylphenyl]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 11952412) is tert-butyl 4-[[4-[5-(benzylcarbamoyl)-2-methylphenyl]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[4-[5-(benzylcarbamoyl)-2-methylphenyl]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[4-[5-(benzylcarbamoyl)-2-methylphenyl]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1ccc(C(=O)NCc2ccccc2)cc1-c1nc(NC2CCN(C(=O)OC(C)(C)C)CC2)nc2c1CNC(=O)N2c1c(F)cccc1F.

What is the InChIKey of tert-butyl 4-[[4-[5-(benzylcarbamoyl)-2-methylphenyl]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is RFKBOHDSSCLKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F2N7O4/c1-22-13-14-24(33(47)40-20-23-9-6-5-7-10-23)19-26(22)30-27-21-41-35(48)46(31-28(38)11-8-12-29(31)39)32(27)44-34(43-30)42-25-15-17-45(18-16-25)36(49)50-37(2,3)4/h5-14,19,25H,15-18,20-21H2,1-4H3,(H,40,47)(H,41,48)(H,42,43,44).

What are the key properties of tert-butyl 4-[[4-[5-(benzylcarbamoyl)-2-methylphenyl]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

tert-butyl 4-[[4-[5-(benzylcarbamoyl)-2-methylphenyl]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 683.76 g/mol, XLogP of 6.83, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[5-(benzylcarbamoyl)-2-methylphenyl]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 11952412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).