5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-methoxy-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide

C26H24F3N5O2 — CID 11620207

IUPAC5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-methoxy-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
SMILESCOc1ccc(C#Cc2cnc(N)nc2)cc1C(=O)Nc1cc(C(F)(F)F)ccc1N1CCCCC1
InChIInChI=1S/C26H24F3N5O2/c1-36-23-10-7-17(5-6-18-15-31-25(30)32-16-18)13-20(23)24(35)33-21-14-19(26(27,28)29)8-9-22(21)34-11-3-2-4-12-34/h7-10,13-16H,2-4,11-12H2,1H3,(H,33,35)(H2,30,31,32)
InChIKeyRRZDLEADQGXQKI-UHFFFAOYSA-N
MW495.51 g/mol
LogP4.73
Rot. Bonds4

About 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-methoxy-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide

5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-methoxy-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 11620207) has the molecular formula C26H24F3N5O2 and a molecular weight of 495.51 g/mol. Its IUPAC name is 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-methoxy-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-methoxy-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
PubChem CID11620207
Molecular FormulaC26H24F3N5O2
Molecular Weight495.51 g/mol
Exact Mass495.19
IUPAC Name5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-methoxy-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
SMILESCOc1ccc(C#Cc2cnc(N)nc2)cc1C(=O)Nc1cc(C(F)(F)F)ccc1N1CCCCC1
InChIInChI=1S/C26H24F3N5O2/c1-36-23-10-7-17(5-6-18-15-31-25(30)32-16-18)13-20(23)24(35)33-21-14-19(26(27,28)29)8-9-22(21)34-11-3-2-4-12-34/h7-10,13-16H,2-4,11-12H2,1H3,(H,33,35)(H2,30,31,32)
InChIKeyRRZDLEADQGXQKI-UHFFFAOYSA-N
XLogP4.73
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.51
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[4-Amino-2-[4-(4-methylpiperazin-1-yl)phenylamino]pyrimidin-5-yl](2-methoxyphenyl)methanone
CID 11975203
4-methyl-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108989
4-methyl-3-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)benzamide
CID 16108995
2-(Methylamino)pyrimidine 58
CID 16108997
Aminopyrimidine amide, 17
CID 24823589
Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 26
CID 57340674
3-(4-{[4-(4-Cyano-2,6-dimethylphenoxy)-5-methylpyrimidin-2-yl]amino}piperidin-1-yl)benzamide
CID 49800153
N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 72724930
N-(2-methylphenyl)-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 72724932
N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-methylphenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76314188
N-[2-methyl-5-[[methyl(propyl)amino]methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76328610
N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 127040228

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-methoxy-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-methoxy-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide (CID 11620207) is 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-methoxy-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-methoxy-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-methoxy-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide is COc1ccc(C#Cc2cnc(N)nc2)cc1C(=O)Nc1cc(C(F)(F)F)ccc1N1CCCCC1.
What is the InChIKey of 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-methoxy-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is RRZDLEADQGXQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O2/c1-36-23-10-7-17(5-6-18-15-31-25(30)32-16-18)13-20(23)24(35)33-21-14-19(26(27,28)29)8-9-22(21)34-11-3-2-4-12-34/h7-10,13-16H,2-4,11-12H2,1H3,(H,33,35)(H2,30,31,32).
What are the key properties of 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-methoxy-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide?
5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-methoxy-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 495.51 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-methoxy-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 11620207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).