2-methyl-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide

C33H32F3N7O3 — CID 24962545

IUPAC2-methyl-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2ccc(C(=O)NCCN3CCCC3)cc2)nc1
InChIInChI=1S/C33H32F3N7O3/c1-21-7-10-26(40-30(45)23-5-4-6-24(17-23)33(34,35)36)18-28(21)31(46)41-27-19-38-32(39-20-27)42-25-11-8-22(9-12-25)29(44)37-13-16-43-14-2-3-15-43/h4-12,17-20H,2-3,13-16H2,1H3,(H,37,44)(H,40,45)(H,41,46)(H,38,39,42)
InChIKeyCYVLUGYCHBPSTO-UHFFFAOYSA-N
MW631.66 g/mol
LogP5.88
Rot. Bonds10

About 2-methyl-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide

2-methyl-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide (PubChem CID 24962545) has the molecular formula C33H32F3N7O3 and a molecular weight of 631.66 g/mol. Its IUPAC name is 2-methyl-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide.

Molecular Properties

Compound Name2-methyl-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
PubChem CID24962545
Molecular FormulaC33H32F3N7O3
Molecular Weight631.66 g/mol
Exact Mass631.25
IUPAC Name2-methyl-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2ccc(C(=O)NCCN3CCCC3)cc2)nc1
InChIInChI=1S/C33H32F3N7O3/c1-21-7-10-26(40-30(45)23-5-4-6-24(17-23)33(34,35)36)18-28(21)31(46)41-27-19-38-32(39-20-27)42-25-11-8-22(9-12-25)29(44)37-13-16-43-14-2-3-15-43/h4-12,17-20H,2-3,13-16H2,1H3,(H,37,44)(H,40,45)(H,41,46)(H,38,39,42)
InChIKeyCYVLUGYCHBPSTO-UHFFFAOYSA-N
XLogP5.88
TPSA128.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.66
LogP ≤ 55.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The IUPAC name of 2-methyl-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide (CID 24962545) is 2-methyl-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide.
What is the SMILES notation for 2-methyl-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The canonical SMILES for 2-methyl-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2ccc(C(=O)NCCN3CCCC3)cc2)nc1.
What is the InChIKey of 2-methyl-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The InChIKey is CYVLUGYCHBPSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N7O3/c1-21-7-10-26(40-30(45)23-5-4-6-24(17-23)33(34,35)36)18-28(21)31(46)41-27-19-38-32(39-20-27)42-25-11-8-22(9-12-25)29(44)37-13-16-43-14-2-3-15-43/h4-12,17-20H,2-3,13-16H2,1H3,(H,37,44)(H,40,45)(H,41,46)(H,38,39,42).
What are the key properties of 2-methyl-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
2-methyl-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide has a molecular weight of 631.66 g/mol, XLogP of 5.88, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide is sourced from PubChem (CID 24962545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).