5-[2-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl]ethynyl]pyridin-3-amine

C27H27F3N4 — CID 143579486

IUPAC5-[2-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl]ethynyl]pyridin-3-amine
SMILESCc1ccc(-c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncc(N)c1
InChIInChI=1S/C27H27F3N4/c1-19-3-5-22(14-21(19)6-4-20-13-25(31)17-32-16-20)23-7-8-24(26(15-23)27(28,29)30)18-34-11-9-33(2)10-12-34/h3,5,7-8,13-17H,9-12,18,31H2,1-2H3
InChIKeyXQXPWMPIVURHOG-UHFFFAOYSA-N
MW464.54 g/mol
LogP4.81
Rot. Bonds3

About 5-[2-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl]ethynyl]pyridin-3-amine

5-[2-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl]ethynyl]pyridin-3-amine (PubChem CID 143579486) has the molecular formula C27H27F3N4 and a molecular weight of 464.54 g/mol. Its IUPAC name is 5-[2-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl]ethynyl]pyridin-3-amine.

Molecular Properties

Compound Name5-[2-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl]ethynyl]pyridin-3-amine
PubChem CID143579486
Molecular FormulaC27H27F3N4
Molecular Weight464.54 g/mol
Exact Mass464.22
IUPAC Name5-[2-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl]ethynyl]pyridin-3-amine
SMILESCc1ccc(-c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncc(N)c1
InChIInChI=1S/C27H27F3N4/c1-19-3-5-22(14-21(19)6-4-20-13-25(31)17-32-16-20)23-7-8-24(26(15-23)27(28,29)30)18-34-11-9-33(2)10-12-34/h3,5,7-8,13-17H,9-12,18,31H2,1-2H3
InChIKeyXQXPWMPIVURHOG-UHFFFAOYSA-N
XLogP4.81
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]benzamide
CID 86567210
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyrimidin-5-ylethynyl)benzamide
CID 24871562
3-[2-(5-methoxy-3-pyridinyl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 86566934
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-4-ylethynyl)benzamide
CID 130396044
5-[2-(1-amino-6-methylisoquinolin-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 156556002
5-[2-(1-aminoisoquinolin-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 156556004
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide
CID 71562522
N-[4-methyl-3-[2-(1-methylbenzimidazol-5-yl)ethynyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 135125889
3-[2-[6-(cyclopropanecarbonylamino)-5-methoxy-3-pyridinyl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 164571198
5-[3-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl]prop-2-ynimidoyl]-4-N-(oxolan-3-yl)pyrimidine-4,6-diamine
CID 145120285
3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxamide
CID 90222263
[4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]methanol
CID 156555988

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl]ethynyl]pyridin-3-amine?
The IUPAC name of 5-[2-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl]ethynyl]pyridin-3-amine (CID 143579486) is 5-[2-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl]ethynyl]pyridin-3-amine.
What is the SMILES notation for 5-[2-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl]ethynyl]pyridin-3-amine?
The canonical SMILES for 5-[2-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl]ethynyl]pyridin-3-amine is Cc1ccc(-c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncc(N)c1.
What is the InChIKey of 5-[2-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl]ethynyl]pyridin-3-amine?
The InChIKey is XQXPWMPIVURHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4/c1-19-3-5-22(14-21(19)6-4-20-13-25(31)17-32-16-20)23-7-8-24(26(15-23)27(28,29)30)18-34-11-9-33(2)10-12-34/h3,5,7-8,13-17H,9-12,18,31H2,1-2H3.
What are the key properties of 5-[2-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl]ethynyl]pyridin-3-amine?
5-[2-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl]ethynyl]pyridin-3-amine has a molecular weight of 464.54 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl]ethynyl]pyridin-3-amine is sourced from PubChem (CID 143579486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).