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

C33H35F3N8O2 — CID 11181204

IUPAC3-(dimethylamino)-N-[3-[7-[3-[(dimethylamino)methyl]anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-5-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(N(C)C)cc(C(F)(F)F)c2)cc1N1Cc2cnc(Nc3cccc(CN(C)C)c3)nc2N(C)C1=O
InChIInChI=1S/C33H35F3N8O2/c1-20-10-11-26(38-30(45)22-13-24(33(34,35)36)15-27(14-22)42(4)5)16-28(20)44-19-23-17-37-31(40-29(23)43(6)32(44)46)39-25-9-7-8-21(12-25)18-41(2)3/h7-17H,18-19H2,1-6H3,(H,38,45)(H,37,39,40)
InChIKeyWTZXWOZOPFRRGH-UHFFFAOYSA-N
MW632.69 g/mol
LogP6.50
Rot. Bonds8

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

3-(dimethylamino)-N-[3-[7-[3-[(dimethylamino)methyl]anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-5-(trifluoromethyl)benzamide (PubChem CID 11181204) has the molecular formula C33H35F3N8O2 and a molecular weight of 632.69 g/mol. Its IUPAC name is 3-(dimethylamino)-N-[3-[7-[3-[(dimethylamino)methyl]anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-(dimethylamino)-N-[3-[7-[3-[(dimethylamino)methyl]anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-5-(trifluoromethyl)benzamide
PubChem CID11181204
Molecular FormulaC33H35F3N8O2
Molecular Weight632.69 g/mol
Exact Mass632.28
IUPAC Name3-(dimethylamino)-N-[3-[7-[3-[(dimethylamino)methyl]anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-5-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(N(C)C)cc(C(F)(F)F)c2)cc1N1Cc2cnc(Nc3cccc(CN(C)C)c3)nc2N(C)C1=O
InChIInChI=1S/C33H35F3N8O2/c1-20-10-11-26(38-30(45)22-13-24(33(34,35)36)15-27(14-22)42(4)5)16-28(20)44-19-23-17-37-31(40-29(23)43(6)32(44)46)39-25-9-7-8-21(12-25)18-41(2)3/h7-17H,18-19H2,1-6H3,(H,38,45)(H,37,39,40)
InChIKeyWTZXWOZOPFRRGH-UHFFFAOYSA-N
XLogP6.50
TPSA96.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.69
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-N-[3-[7-[3-[(dimethylamino)methyl]anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-(dimethylamino)-N-[3-[7-[3-[(dimethylamino)methyl]anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-5-(trifluoromethyl)benzamide (CID 11181204) is 3-(dimethylamino)-N-[3-[7-[3-[(dimethylamino)methyl]anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-(dimethylamino)-N-[3-[7-[3-[(dimethylamino)methyl]anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-(dimethylamino)-N-[3-[7-[3-[(dimethylamino)methyl]anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-5-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cc(N(C)C)cc(C(F)(F)F)c2)cc1N1Cc2cnc(Nc3cccc(CN(C)C)c3)nc2N(C)C1=O.
What is the InChIKey of 3-(dimethylamino)-N-[3-[7-[3-[(dimethylamino)methyl]anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-5-(trifluoromethyl)benzamide?
The InChIKey is WTZXWOZOPFRRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N8O2/c1-20-10-11-26(38-30(45)22-13-24(33(34,35)36)15-27(14-22)42(4)5)16-28(20)44-19-23-17-37-31(40-29(23)43(6)32(44)46)39-25-9-7-8-21(12-25)18-41(2)3/h7-17H,18-19H2,1-6H3,(H,38,45)(H,37,39,40).
What are the key properties of 3-(dimethylamino)-N-[3-[7-[3-[(dimethylamino)methyl]anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-5-(trifluoromethyl)benzamide?
3-(dimethylamino)-N-[3-[7-[3-[(dimethylamino)methyl]anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-5-(trifluoromethyl)benzamide has a molecular weight of 632.69 g/mol, XLogP of 6.50, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-N-[3-[7-[3-[(dimethylamino)methyl]anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 11181204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).