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

C61H59F9N14O4S — CID 167639824

IUPAC4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-[4-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-[4-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-N-(trifluoromethylsulfonyl)benzamide
SMILESCc1ccc(N(C(=O)c2ccc(CN3CCN(C)CC3)cc2)S(=O)(=O)C(F)(F)F)cc1Nc1nccc(-c2cnccc2C(F)(F)F)n1.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cnccc2C(F)(F)F)n1
InChIInChI=1S/C31H29F6N7O3S.C30H30F3N7O/c1-20-3-8-23(17-27(20)41-29-39-12-10-26(40-29)24-18-38-11-9-25(24)30(32,33)34)44(48(46,47)31(35,36)37)28(45)22-6-4-21(5-7-22)19-43-15-13-42(2)14-16-43;1-20-3-8-23(36-28(41)22-6-4-21(5-7-22)19-40-15-13-39(2)14-16-40)17-27(20)38-29-35-12-10-26(37-29)24-18-34-11-9-25(24)30(31,32)33/h3-12,17-18H,13-16,19H2,1-2H3,(H,39,40,41);3-12,17-18H,13-16,19H2,1-2H3,(H,36,41)(H,35,37,38)
InChIKeyOZYQNLWUSRGWLT-UHFFFAOYSA-N
MW1255.29 g/mol
LogP11.46
Rot. Bonds15

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

4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-[4-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-[4-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-N-(trifluoromethylsulfonyl)benzamide (PubChem CID 167639824) has the molecular formula C61H59F9N14O4S and a molecular weight of 1255.29 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-[4-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-[4-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-N-(trifluoromethylsulfonyl)benzamide.

Molecular Properties

Compound Name4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-[4-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-[4-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-N-(trifluoromethylsulfonyl)benzamide
PubChem CID167639824
Molecular FormulaC61H59F9N14O4S
Molecular Weight1255.29 g/mol
Exact Mass1254.44
IUPAC Name4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-[4-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-[4-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-N-(trifluoromethylsulfonyl)benzamide
SMILESCc1ccc(N(C(=O)c2ccc(CN3CCN(C)CC3)cc2)S(=O)(=O)C(F)(F)F)cc1Nc1nccc(-c2cnccc2C(F)(F)F)n1.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cnccc2C(F)(F)F)n1
InChIInChI=1S/C31H29F6N7O3S.C30H30F3N7O/c1-20-3-8-23(17-27(20)41-29-39-12-10-26(40-29)24-18-38-11-9-25(24)30(32,33)34)44(48(46,47)31(35,36)37)28(45)22-6-4-21(5-7-22)19-43-15-13-42(2)14-16-43;1-20-3-8-23(36-28(41)22-6-4-21(5-7-22)19-40-15-13-39(2)14-16-40)17-27(20)38-29-35-12-10-26(37-29)24-18-34-11-9-25(24)30(31,32)33/h3-12,17-18H,13-16,19H2,1-2H3,(H,39,40,41);3-12,17-18H,13-16,19H2,1-2H3,(H,36,41)(H,35,37,38)
InChIKeyOZYQNLWUSRGWLT-UHFFFAOYSA-N
XLogP11.46
TPSA197.91 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001255.29
LogP ≤ 511.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-[4-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-[4-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-N-(trifluoromethylsulfonyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-[4-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-[4-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-N-(trifluoromethylsulfonyl)benzamide?
The IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-[4-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-[4-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-N-(trifluoromethylsulfonyl)benzamide (CID 167639824) is 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-[4-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-[4-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-N-(trifluoromethylsulfonyl)benzamide.
What is the SMILES notation for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-[4-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-[4-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-N-(trifluoromethylsulfonyl)benzamide?
The canonical SMILES for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-[4-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-[4-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-N-(trifluoromethylsulfonyl)benzamide is Cc1ccc(N(C(=O)c2ccc(CN3CCN(C)CC3)cc2)S(=O)(=O)C(F)(F)F)cc1Nc1nccc(-c2cnccc2C(F)(F)F)n1.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cnccc2C(F)(F)F)n1.
What is the InChIKey of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-[4-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-[4-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-N-(trifluoromethylsulfonyl)benzamide?
The InChIKey is OZYQNLWUSRGWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F6N7O3S.C30H30F3N7O/c1-20-3-8-23(17-27(20)41-29-39-12-10-26(40-29)24-18-38-11-9-25(24)30(32,33)34)44(48(46,47)31(35,36)37)28(45)22-6-4-21(5-7-22)19-43-15-13-42(2)14-16-43;1-20-3-8-23(36-28(41)22-6-4-21(5-7-22)19-40-15-13-39(2)14-16-40)17-27(20)38-29-35-12-10-26(37-29)24-18-34-11-9-25(24)30(31,32)33/h3-12,17-18H,13-16,19H2,1-2H3,(H,39,40,41);3-12,17-18H,13-16,19H2,1-2H3,(H,36,41)(H,35,37,38).
What are the key properties of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-[4-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-[4-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-N-(trifluoromethylsulfonyl)benzamide?
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-[4-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-[4-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-N-(trifluoromethylsulfonyl)benzamide has a molecular weight of 1255.29 g/mol, XLogP of 11.46, 15 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-[4-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-[4-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-N-(trifluoromethylsulfonyl)benzamide is sourced from PubChem (CID 167639824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).