N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide

C28H30F3N9O — CID 25057279

IUPACN-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1cc(Nc2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2C)n(-c2cc(NN3CCN(C)CC3)ncn2)n1
InChIInChI=1S/C28H30F3N9O/c1-18-7-8-22(34-27(41)20-5-4-6-21(14-20)28(29,30)31)15-23(18)35-26-13-19(2)36-40(26)25-16-24(32-17-33-25)37-39-11-9-38(3)10-12-39/h4-8,13-17,35H,9-12H2,1-3H3,(H,34,41)(H,32,33,37)
InChIKeyOZTQGRMNPAZGNG-UHFFFAOYSA-N
MW565.60 g/mol
LogP4.87
Rot. Bonds7

About N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide

N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 25057279) has the molecular formula C28H30F3N9O and a molecular weight of 565.60 g/mol. Its IUPAC name is N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID25057279
Molecular FormulaC28H30F3N9O
Molecular Weight565.60 g/mol
Exact Mass565.25
IUPAC NameN-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1cc(Nc2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2C)n(-c2cc(NN3CCN(C)CC3)ncn2)n1
InChIInChI=1S/C28H30F3N9O/c1-18-7-8-22(34-27(41)20-5-4-6-21(14-20)28(29,30)31)15-23(18)35-26-13-19(2)36-40(26)25-16-24(32-17-33-25)37-39-11-9-38(3)10-12-39/h4-8,13-17,35H,9-12H2,1-3H3,(H,34,41)(H,32,33,37)
InChIKeyOZTQGRMNPAZGNG-UHFFFAOYSA-N
XLogP4.87
TPSA103.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.60
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (CID 25057279) is N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is Cc1cc(Nc2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2C)n(-c2cc(NN3CCN(C)CC3)ncn2)n1.
What is the InChIKey of N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is OZTQGRMNPAZGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N9O/c1-18-7-8-22(34-27(41)20-5-4-6-21(14-20)28(29,30)31)15-23(18)35-26-13-19(2)36-40(26)25-16-24(32-17-33-25)37-39-11-9-38(3)10-12-39/h4-8,13-17,35H,9-12H2,1-3H3,(H,34,41)(H,32,33,37).
What are the key properties of N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 565.60 g/mol, XLogP of 4.87, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 25057279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).