N-[2-[3-[3-(dimethylamino)propanoylamino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide

C31H30F3N7O3 — CID 90644806

IUPACN-[2-[3-[3-(dimethylamino)propanoylamino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2cccc(NC(=O)CCN(C)C)c2)nc1
InChIInChI=1S/C31H30F3N7O3/c1-19-10-11-24(38-28(43)20-6-4-7-21(14-20)31(32,33)34)16-26(19)29(44)39-25-17-35-30(36-18-25)40-23-9-5-8-22(15-23)37-27(42)12-13-41(2)3/h4-11,14-18H,12-13H2,1-3H3,(H,37,42)(H,38,43)(H,39,44)(H,35,36,40)
InChIKeyJPYUSZIWNUNSCD-UHFFFAOYSA-N
MW605.62 g/mol
LogP5.94
Rot. Bonds10

About N-[2-[3-[3-(dimethylamino)propanoylamino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide

N-[2-[3-[3-(dimethylamino)propanoylamino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide (PubChem CID 90644806) has the molecular formula C31H30F3N7O3 and a molecular weight of 605.62 g/mol. Its IUPAC name is N-[2-[3-[3-(dimethylamino)propanoylamino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide.

Molecular Properties

Compound NameN-[2-[3-[3-(dimethylamino)propanoylamino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
PubChem CID90644806
Molecular FormulaC31H30F3N7O3
Molecular Weight605.62 g/mol
Exact Mass605.24
IUPAC NameN-[2-[3-[3-(dimethylamino)propanoylamino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2cccc(NC(=O)CCN(C)C)c2)nc1
InChIInChI=1S/C31H30F3N7O3/c1-19-10-11-24(38-28(43)20-6-4-7-21(14-20)31(32,33)34)16-26(19)29(44)39-25-17-35-30(36-18-25)40-23-9-5-8-22(15-23)37-27(42)12-13-41(2)3/h4-11,14-18H,12-13H2,1-3H3,(H,37,42)(H,38,43)(H,39,44)(H,35,36,40)
InChIKeyJPYUSZIWNUNSCD-UHFFFAOYSA-N
XLogP5.94
TPSA128.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.62
LogP ≤ 55.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[3-(dimethylamino)propanoylamino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The IUPAC name of N-[2-[3-[3-(dimethylamino)propanoylamino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide (CID 90644806) is N-[2-[3-[3-(dimethylamino)propanoylamino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide.
What is the SMILES notation for N-[2-[3-[3-(dimethylamino)propanoylamino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The canonical SMILES for N-[2-[3-[3-(dimethylamino)propanoylamino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2cccc(NC(=O)CCN(C)C)c2)nc1.
What is the InChIKey of N-[2-[3-[3-(dimethylamino)propanoylamino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The InChIKey is JPYUSZIWNUNSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N7O3/c1-19-10-11-24(38-28(43)20-6-4-7-21(14-20)31(32,33)34)16-26(19)29(44)39-25-17-35-30(36-18-25)40-23-9-5-8-22(15-23)37-27(42)12-13-41(2)3/h4-11,14-18H,12-13H2,1-3H3,(H,37,42)(H,38,43)(H,39,44)(H,35,36,40).
What are the key properties of N-[2-[3-[3-(dimethylamino)propanoylamino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
N-[2-[3-[3-(dimethylamino)propanoylamino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide has a molecular weight of 605.62 g/mol, XLogP of 5.94, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[3-(dimethylamino)propanoylamino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide is sourced from PubChem (CID 90644806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).