N-[3-[7-[3-(dimethylamino)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)benzamide

C36H39F3N8O4 — CID 59711989

IUPACN-[3-[7-[3-(dimethylamino)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(OCCN3CCOCC3)cc(C(F)(F)F)c2)cc1N1Cc2cnc(Nc3cccc(N(C)C)c3)nc2N(C)C1=O
InChIInChI=1S/C36H39F3N8O4/c1-23-8-9-28(41-33(48)24-16-26(36(37,38)39)18-30(17-24)51-15-12-46-10-13-50-14-11-46)20-31(23)47-22-25-21-40-34(43-32(25)45(4)35(47)49)42-27-6-5-7-29(19-27)44(2)3/h5-9,16-21H,10-15,22H2,1-4H3,(H,41,48)(H,40,42,43)
InChIKeyVFKNGAQFBLVKLE-UHFFFAOYSA-N
MW704.75 g/mol
LogP6.15
Rot. Bonds10

About N-[3-[7-[3-(dimethylamino)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)benzamide

N-[3-[7-[3-(dimethylamino)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)benzamide (PubChem CID 59711989) has the molecular formula C36H39F3N8O4 and a molecular weight of 704.75 g/mol. Its IUPAC name is N-[3-[7-[3-(dimethylamino)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[7-[3-(dimethylamino)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)benzamide
PubChem CID59711989
Molecular FormulaC36H39F3N8O4
Molecular Weight704.75 g/mol
Exact Mass704.30
IUPAC NameN-[3-[7-[3-(dimethylamino)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(OCCN3CCOCC3)cc(C(F)(F)F)c2)cc1N1Cc2cnc(Nc3cccc(N(C)C)c3)nc2N(C)C1=O
InChIInChI=1S/C36H39F3N8O4/c1-23-8-9-28(41-33(48)24-16-26(36(37,38)39)18-30(17-24)51-15-12-46-10-13-50-14-11-46)20-31(23)47-22-25-21-40-34(43-32(25)45(4)35(47)49)42-27-6-5-7-29(19-27)44(2)3/h5-9,16-21H,10-15,22H2,1-4H3,(H,41,48)(H,40,42,43)
InChIKeyVFKNGAQFBLVKLE-UHFFFAOYSA-N
XLogP6.15
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.75
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[7-[3-(dimethylamino)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[7-[3-(dimethylamino)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)benzamide (CID 59711989) is N-[3-[7-[3-(dimethylamino)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[7-[3-(dimethylamino)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[7-[3-(dimethylamino)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cc(OCCN3CCOCC3)cc(C(F)(F)F)c2)cc1N1Cc2cnc(Nc3cccc(N(C)C)c3)nc2N(C)C1=O.
What is the InChIKey of N-[3-[7-[3-(dimethylamino)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)benzamide?
The InChIKey is VFKNGAQFBLVKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F3N8O4/c1-23-8-9-28(41-33(48)24-16-26(36(37,38)39)18-30(17-24)51-15-12-46-10-13-50-14-11-46)20-31(23)47-22-25-21-40-34(43-32(25)45(4)35(47)49)42-27-6-5-7-29(19-27)44(2)3/h5-9,16-21H,10-15,22H2,1-4H3,(H,41,48)(H,40,42,43).
What are the key properties of N-[3-[7-[3-(dimethylamino)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)benzamide?
N-[3-[7-[3-(dimethylamino)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)benzamide has a molecular weight of 704.75 g/mol, XLogP of 6.15, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-[3-(dimethylamino)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 59711989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).