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

C32H36F3N7O4 — CID 127030490

IUPACtert-butyl 4-[[1-methyl-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]piperidine-1-carboxylate
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(NC3CCN(C(=O)OC(C)(C)C)CC3)nc2N(C)C1=O
InChIInChI=1S/C32H36F3N7O4/c1-19-9-10-24(37-27(43)20-7-6-8-22(15-20)32(33,34)35)16-25(19)42-18-21-17-36-28(39-26(21)40(5)29(42)44)38-23-11-13-41(14-12-23)30(45)46-31(2,3)4/h6-10,15-17,23H,11-14,18H2,1-5H3,(H,37,43)(H,36,38,39)
InChIKeyBNKXWNJRHXGFLI-UHFFFAOYSA-N
MW639.68 g/mol
LogP6.44
Rot. Bonds5

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]amino]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]amino]piperidine-1-carboxylate (PubChem CID 127030490) has the molecular formula C32H36F3N7O4 and a molecular weight of 639.68 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]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-methyl-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]piperidine-1-carboxylate
PubChem CID127030490
Molecular FormulaC32H36F3N7O4
Molecular Weight639.68 g/mol
Exact Mass639.28
IUPAC Nametert-butyl 4-[[1-methyl-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]piperidine-1-carboxylate
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(NC3CCN(C(=O)OC(C)(C)C)CC3)nc2N(C)C1=O
InChIInChI=1S/C32H36F3N7O4/c1-19-9-10-24(37-27(43)20-7-6-8-22(15-20)32(33,34)35)16-25(19)42-18-21-17-36-28(39-26(21)40(5)29(42)44)38-23-11-13-41(14-12-23)30(45)46-31(2,3)4/h6-10,15-17,23H,11-14,18H2,1-5H3,(H,37,43)(H,36,38,39)
InChIKeyBNKXWNJRHXGFLI-UHFFFAOYSA-N
XLogP6.44
TPSA120.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.68
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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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]amino]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]amino]piperidine-1-carboxylate (CID 127030490) 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]amino]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]amino]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]amino]piperidine-1-carboxylate is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(NC3CCN(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]amino]piperidine-1-carboxylate?
The InChIKey is BNKXWNJRHXGFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N7O4/c1-19-9-10-24(37-27(43)20-7-6-8-22(15-20)32(33,34)35)16-25(19)42-18-21-17-36-28(39-26(21)40(5)29(42)44)38-23-11-13-41(14-12-23)30(45)46-31(2,3)4/h6-10,15-17,23H,11-14,18H2,1-5H3,(H,37,43)(H,36,38,39).
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]amino]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]amino]piperidine-1-carboxylate has a molecular weight of 639.68 g/mol, XLogP of 6.44, 5 rotatable bonds, 2 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]amino]piperidine-1-carboxylate is sourced from PubChem (CID 127030490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).