N-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide

C31H31F3N6O2 — CID 72724987

IUPACN-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
SMILESCc1cnc(Nc2ccc(C(=O)Nc3ccccc3CN3CCN(C)CC3)cc2)nc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C31H31F3N6O2/c1-21-19-35-30(38-28(21)22-9-13-26(14-10-22)42-31(32,33)34)36-25-11-7-23(8-12-25)29(41)37-27-6-4-3-5-24(27)20-40-17-15-39(2)16-18-40/h3-14,19H,15-18,20H2,1-2H3,(H,37,41)(H,35,36,38)
InChIKeyUDIIBJYQANEXKE-UHFFFAOYSA-N
MW576.62 g/mol
LogP6.09
Rot. Bonds8

About N-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide

N-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide (PubChem CID 72724987) has the molecular formula C31H31F3N6O2 and a molecular weight of 576.62 g/mol. Its IUPAC name is N-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
PubChem CID72724987
Molecular FormulaC31H31F3N6O2
Molecular Weight576.62 g/mol
Exact Mass576.25
IUPAC NameN-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
SMILESCc1cnc(Nc2ccc(C(=O)Nc3ccccc3CN3CCN(C)CC3)cc2)nc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C31H31F3N6O2/c1-21-19-35-30(38-28(21)22-9-13-26(14-10-22)42-31(32,33)34)36-25-11-7-23(8-12-25)29(41)37-27-6-4-3-5-24(27)20-40-17-15-39(2)16-18-40/h3-14,19H,15-18,20H2,1-2H3,(H,37,41)(H,35,36,38)
InChIKeyUDIIBJYQANEXKE-UHFFFAOYSA-N
XLogP6.09
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.62
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide (CID 72724987) is N-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide is Cc1cnc(Nc2ccc(C(=O)Nc3ccccc3CN3CCN(C)CC3)cc2)nc1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
The InChIKey is UDIIBJYQANEXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N6O2/c1-21-19-35-30(38-28(21)22-9-13-26(14-10-22)42-31(32,33)34)36-25-11-7-23(8-12-25)29(41)37-27-6-4-3-5-24(27)20-40-17-15-39(2)16-18-40/h3-14,19H,15-18,20H2,1-2H3,(H,37,41)(H,35,36,38).
What are the key properties of N-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
N-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide has a molecular weight of 576.62 g/mol, XLogP of 6.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 72724987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).