2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide

C26H27F3N6O3 — CID 59652689

IUPAC2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide
SMILESCc1ccc(NC(=O)C(F)(F)F)cc1C(=O)Nc1cnc(Nc2cccc(OCCN3CCCC3)c2)nc1
InChIInChI=1S/C26H27F3N6O3/c1-17-7-8-19(33-24(37)26(27,28)29)14-22(17)23(36)32-20-15-30-25(31-16-20)34-18-5-4-6-21(13-18)38-12-11-35-9-2-3-10-35/h4-8,13-16H,2-3,9-12H2,1H3,(H,32,36)(H,33,37)(H,30,31,34)
InChIKeyHSUODRGMNHKXKC-UHFFFAOYSA-N
MW528.54 g/mol
LogP4.76
Rot. Bonds9

About 2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide

2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide (PubChem CID 59652689) has the molecular formula C26H27F3N6O3 and a molecular weight of 528.54 g/mol. Its IUPAC name is 2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide.

Molecular Properties

Compound Name2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide
PubChem CID59652689
Molecular FormulaC26H27F3N6O3
Molecular Weight528.54 g/mol
Exact Mass528.21
IUPAC Name2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide
SMILESCc1ccc(NC(=O)C(F)(F)F)cc1C(=O)Nc1cnc(Nc2cccc(OCCN3CCCC3)c2)nc1
InChIInChI=1S/C26H27F3N6O3/c1-17-7-8-19(33-24(37)26(27,28)29)14-22(17)23(36)32-20-15-30-25(31-16-20)34-18-5-4-6-21(13-18)38-12-11-35-9-2-3-10-35/h4-8,13-16H,2-3,9-12H2,1H3,(H,32,36)(H,33,37)(H,30,31,34)
InChIKeyHSUODRGMNHKXKC-UHFFFAOYSA-N
XLogP4.76
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.54
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide?
The IUPAC name of 2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide (CID 59652689) is 2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide.
What is the SMILES notation for 2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide?
The canonical SMILES for 2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide is Cc1ccc(NC(=O)C(F)(F)F)cc1C(=O)Nc1cnc(Nc2cccc(OCCN3CCCC3)c2)nc1.
What is the InChIKey of 2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide?
The InChIKey is HSUODRGMNHKXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O3/c1-17-7-8-19(33-24(37)26(27,28)29)14-22(17)23(36)32-20-15-30-25(31-16-20)34-18-5-4-6-21(13-18)38-12-11-35-9-2-3-10-35/h4-8,13-16H,2-3,9-12H2,1H3,(H,32,36)(H,33,37)(H,30,31,34).
What are the key properties of 2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide?
2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide has a molecular weight of 528.54 g/mol, XLogP of 4.76, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide is sourced from PubChem (CID 59652689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).