tert-butyl 4-[[1-methyl-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]oxy]piperidine-1-carboxylate

C32H35F3N6O5 — CID 127030491

About tert-butyl 4-[[1-methyl-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]oxy]piperidine-1-carboxylate

tert-butyl 4-[[1-methyl-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]oxy]piperidine-1-carboxylate (PubChem CID 127030491) has the molecular formula C32H35F3N6O5 and a molecular weight of 640.66 g/mol. Its IUPAC name is tert-butyl 4-[[1-methyl-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]oxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[1-methyl-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]oxy]piperidine-1-carboxylate
• PubChem CID: 127030491
• Molecular Formula: C32H35F3N6O5
• Molecular Weight: 640.66 g/mol
• Exact Mass: 640.26
• IUPAC Name: tert-butyl 4-[[1-methyl-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]oxy]piperidine-1-carboxylate
• SMILES: Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(OC3CCN(C(=O)OC(C)(C)C)CC3)nc2N(C)C1=O
• InChI: InChI=1S/C32H35F3N6O5/c1-19-9-10-23(37-27(42)20-7-6-8-22(15-20)32(33,34)35)16-25(19)41-18-21-17-36-28(38-26(21)39(5)29(41)43)45-24-11-13-40(14-12-24)30(44)46-31(2,3)4/h6-10,15-17,24H,11-14,18H2,1-5H3,(H,37,42)
• InChIKey: OMTDAUFZJRRDNQ-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 117.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.66
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-methyl-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]oxy]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[1-methyl-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]oxy]piperidine-1-carboxylate (CID 127030491) is tert-butyl 4-[[1-methyl-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]oxy]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[1-methyl-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]oxy]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[1-methyl-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]oxy]piperidine-1-carboxylate is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(OC3CCN(C(=O)OC(C)(C)C)CC3)nc2N(C)C1=O.

What is the InChIKey of tert-butyl 4-[[1-methyl-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]oxy]piperidine-1-carboxylate?

The InChIKey is OMTDAUFZJRRDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N6O5/c1-19-9-10-23(37-27(42)20-7-6-8-22(15-20)32(33,34)35)16-25(19)41-18-21-17-36-28(38-26(21)39(5)29(41)43)45-24-11-13-40(14-12-24)30(44)46-31(2,3)4/h6-10,15-17,24H,11-14,18H2,1-5H3,(H,37,42).

What are the key properties of tert-butyl 4-[[1-methyl-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]oxy]piperidine-1-carboxylate?

tert-butyl 4-[[1-methyl-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]oxy]piperidine-1-carboxylate has a molecular weight of 640.66 g/mol, XLogP of 6.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[1-methyl-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 127030491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).