4-(4-ethylpiperazin-1-yl)-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide

C36H42F3N9O2 — CID 24743124

IUPAC4-(4-ethylpiperazin-1-yl)-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCCN1CCN(c2ccc(C(=O)Nc3ccc(C)c(Nc4ncccc4-c4cc(NCCN5CCOCC5)ncn4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C36H42F3N9O2/c1-3-46-13-15-48(16-14-46)32-9-7-26(21-29(32)36(37,38)39)35(49)44-27-8-6-25(2)30(22-27)45-34-28(5-4-10-41-34)31-23-33(43-24-42-31)40-11-12-47-17-19-50-20-18-47/h4-10,21-24H,3,11-20H2,1-2H3,(H,41,45)(H,44,49)(H,40,42,43)
InChIKeyOVCNKJJDRNKWCC-UHFFFAOYSA-N
MW689.79 g/mol
LogP5.75
Rot. Bonds11

About 4-(4-ethylpiperazin-1-yl)-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide

4-(4-ethylpiperazin-1-yl)-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 24743124) has the molecular formula C36H42F3N9O2 and a molecular weight of 689.79 g/mol. Its IUPAC name is 4-(4-ethylpiperazin-1-yl)-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-(4-ethylpiperazin-1-yl)-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID24743124
Molecular FormulaC36H42F3N9O2
Molecular Weight689.79 g/mol
Exact Mass689.34
IUPAC Name4-(4-ethylpiperazin-1-yl)-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCCN1CCN(c2ccc(C(=O)Nc3ccc(C)c(Nc4ncccc4-c4cc(NCCN5CCOCC5)ncn4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C36H42F3N9O2/c1-3-46-13-15-48(16-14-46)32-9-7-26(21-29(32)36(37,38)39)35(49)44-27-8-6-25(2)30(22-27)45-34-28(5-4-10-41-34)31-23-33(43-24-42-31)40-11-12-47-17-19-50-20-18-47/h4-10,21-24H,3,11-20H2,1-2H3,(H,41,45)(H,44,49)(H,40,42,43)
InChIKeyOVCNKJJDRNKWCC-UHFFFAOYSA-N
XLogP5.75
TPSA110.78 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.79
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-(4-ethylpiperazin-1-yl)-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylpiperazin-1-yl)-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-(4-ethylpiperazin-1-yl)-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide (CID 24743124) is 4-(4-ethylpiperazin-1-yl)-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-(4-ethylpiperazin-1-yl)-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-(4-ethylpiperazin-1-yl)-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide is CCN1CCN(c2ccc(C(=O)Nc3ccc(C)c(Nc4ncccc4-c4cc(NCCN5CCOCC5)ncn4)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-(4-ethylpiperazin-1-yl)-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is OVCNKJJDRNKWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42F3N9O2/c1-3-46-13-15-48(16-14-46)32-9-7-26(21-29(32)36(37,38)39)35(49)44-27-8-6-25(2)30(22-27)45-34-28(5-4-10-41-34)31-23-33(43-24-42-31)40-11-12-47-17-19-50-20-18-47/h4-10,21-24H,3,11-20H2,1-2H3,(H,41,45)(H,44,49)(H,40,42,43).
What are the key properties of 4-(4-ethylpiperazin-1-yl)-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide?
4-(4-ethylpiperazin-1-yl)-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 689.79 g/mol, XLogP of 5.75, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylpiperazin-1-yl)-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 24743124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).