4-methyl-N-[3-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide

C31H32F3N7O2 — CID 58588084

IUPAC4-methyl-N-[3-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide
SMILESCc1ccc(C(=O)Nc2cc(OCCN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ccncn1
InChIInChI=1S/C31H32F3N7O2/c1-21-5-6-22(16-28(21)39-29-26(4-3-8-36-29)27-7-9-35-20-37-27)30(42)38-24-17-23(31(32,33)34)18-25(19-24)43-15-14-41-12-10-40(2)11-13-41/h3-9,16-20H,10-15H2,1-2H3,(H,36,39)(H,38,42)
InChIKeyKJWJKDMSFOPUAY-UHFFFAOYSA-N
MW591.64 g/mol
LogP5.49
Rot. Bonds9

About 4-methyl-N-[3-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide

4-methyl-N-[3-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide (PubChem CID 58588084) has the molecular formula C31H32F3N7O2 and a molecular weight of 591.64 g/mol. Its IUPAC name is 4-methyl-N-[3-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide.

Molecular Properties

Compound Name4-methyl-N-[3-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide
PubChem CID58588084
Molecular FormulaC31H32F3N7O2
Molecular Weight591.64 g/mol
Exact Mass591.26
IUPAC Name4-methyl-N-[3-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide
SMILESCc1ccc(C(=O)Nc2cc(OCCN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ccncn1
InChIInChI=1S/C31H32F3N7O2/c1-21-5-6-22(16-28(21)39-29-26(4-3-8-36-29)27-7-9-35-20-37-27)30(42)38-24-17-23(31(32,33)34)18-25(19-24)43-15-14-41-12-10-40(2)11-13-41/h3-9,16-20H,10-15H2,1-2H3,(H,36,39)(H,38,42)
InChIKeyKJWJKDMSFOPUAY-UHFFFAOYSA-N
XLogP5.49
TPSA95.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.64
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide?
The IUPAC name of 4-methyl-N-[3-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide (CID 58588084) is 4-methyl-N-[3-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide.
What is the SMILES notation for 4-methyl-N-[3-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide?
The canonical SMILES for 4-methyl-N-[3-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide is Cc1ccc(C(=O)Nc2cc(OCCN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ccncn1.
What is the InChIKey of 4-methyl-N-[3-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide?
The InChIKey is KJWJKDMSFOPUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N7O2/c1-21-5-6-22(16-28(21)39-29-26(4-3-8-36-29)27-7-9-35-20-37-27)30(42)38-24-17-23(31(32,33)34)18-25(19-24)43-15-14-41-12-10-40(2)11-13-41/h3-9,16-20H,10-15H2,1-2H3,(H,36,39)(H,38,42).
What are the key properties of 4-methyl-N-[3-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide?
4-methyl-N-[3-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide has a molecular weight of 591.64 g/mol, XLogP of 5.49, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide is sourced from PubChem (CID 58588084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).