N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[(3S)-3-methylmorpholin-4-yl]pyrimidin-5-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide

C29H31F5N6O2 — CID 138551454

IUPACN-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[(3S)-3-methylmorpholin-4-yl]pyrimidin-5-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide
SMILESC[C@H]1CN(c2cc(F)c(-c3cnc(N4CCOC[C@@H]4C)nc3)cc2NC(=O)c2ccc(F)cc2C(F)(F)F)CCN1C
InChIInChI=1S/C29H31F5N6O2/c1-17-15-39(7-6-38(17)3)26-12-24(31)22(19-13-35-28(36-14-19)40-8-9-42-16-18(40)2)11-25(26)37-27(41)21-5-4-20(30)10-23(21)29(32,33)34/h4-5,10-14,17-18H,6-9,15-16H2,1-3H3,(H,37,41)/t17-,18-/m0/s1
InChIKeyIOMHUFLGWGXOMU-ROUUACIJSA-N
MW590.60 g/mol
LogP5.06
Rot. Bonds5

About N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[(3S)-3-methylmorpholin-4-yl]pyrimidin-5-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide

N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[(3S)-3-methylmorpholin-4-yl]pyrimidin-5-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide (PubChem CID 138551454) has the molecular formula C29H31F5N6O2 and a molecular weight of 590.60 g/mol. Its IUPAC name is N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[(3S)-3-methylmorpholin-4-yl]pyrimidin-5-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[(3S)-3-methylmorpholin-4-yl]pyrimidin-5-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide
PubChem CID138551454
Molecular FormulaC29H31F5N6O2
Molecular Weight590.60 g/mol
Exact Mass590.24
IUPAC NameN-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[(3S)-3-methylmorpholin-4-yl]pyrimidin-5-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide
SMILESC[C@H]1CN(c2cc(F)c(-c3cnc(N4CCOC[C@@H]4C)nc3)cc2NC(=O)c2ccc(F)cc2C(F)(F)F)CCN1C
InChIInChI=1S/C29H31F5N6O2/c1-17-15-39(7-6-38(17)3)26-12-24(31)22(19-13-35-28(36-14-19)40-8-9-42-16-18(40)2)11-25(26)37-27(41)21-5-4-20(30)10-23(21)29(32,33)34/h4-5,10-14,17-18H,6-9,15-16H2,1-3H3,(H,37,41)/t17-,18-/m0/s1
InChIKeyIOMHUFLGWGXOMU-ROUUACIJSA-N
XLogP5.06
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.60
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[(3S)-3-methylmorpholin-4-yl]pyrimidin-5-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide with MolForge

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Related Compounds

Aminopyrimidine amide, 16
CID 16116847
Aminopyrimidine amide urea, 23b
CID 16118191
Aminopyrimidine amide, 18
CID 16118193
Aminopyrimidine amide, 13b
CID 16118737
4-methyl-N~3~-(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-5-yl)-N~1~-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 24823586
2-methyl-N-{4-methyl-3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-5-yl)carbamoyl]phenyl}-3-(trifluoromethyl)benzamide
CID 24823590
(S)-N-(2-(3-aminopiperidin-1-yl)-5-(trifluoromethyl)phenyl)-5-(2-(2-aminopyrimidin-5-yl)ethynyl)-2-fluorobenzamide
CID 11526166
Alkynylpyrimidine amide 6i
CID 11627419
(R)-5-(2-(2-aminopyrimidin-5-yl)ethynyl)-N-(2-(3-(dimethylamino)pyrrolidin-1-yl)-5-(trifluoromethyl)phenyl)-2-fluorobenzamide
CID 11642023
4-methyl-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)-3-(3-(pyrimidin-4-yl)pyridin-2-ylamino)benzamide
CID 11678175
5-(2-(2-aminopyrimidin-5-yl)ethynyl)-N-(2-((3-(dimethylamino)propyl)(methyl)amino)-5-(trifluoromethyl)phenyl)-2-fluorobenzamide
CID 11713267
N-(2-amino-5-pyrimidinyl)-2-methyl-5-(((3-(trifluoromethyl)phenyl)carbonyl)amino)benzamide
CID 15950748

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[(3S)-3-methylmorpholin-4-yl]pyrimidin-5-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[(3S)-3-methylmorpholin-4-yl]pyrimidin-5-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide (CID 138551454) is N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[(3S)-3-methylmorpholin-4-yl]pyrimidin-5-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[(3S)-3-methylmorpholin-4-yl]pyrimidin-5-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[(3S)-3-methylmorpholin-4-yl]pyrimidin-5-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide is C[C@H]1CN(c2cc(F)c(-c3cnc(N4CCOC[C@@H]4C)nc3)cc2NC(=O)c2ccc(F)cc2C(F)(F)F)CCN1C.
What is the InChIKey of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[(3S)-3-methylmorpholin-4-yl]pyrimidin-5-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide?
The InChIKey is IOMHUFLGWGXOMU-ROUUACIJSA-N. The full InChI is InChI=1S/C29H31F5N6O2/c1-17-15-39(7-6-38(17)3)26-12-24(31)22(19-13-35-28(36-14-19)40-8-9-42-16-18(40)2)11-25(26)37-27(41)21-5-4-20(30)10-23(21)29(32,33)34/h4-5,10-14,17-18H,6-9,15-16H2,1-3H3,(H,37,41)/t17-,18-/m0/s1.
What are the key properties of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[(3S)-3-methylmorpholin-4-yl]pyrimidin-5-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide?
N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[(3S)-3-methylmorpholin-4-yl]pyrimidin-5-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide has a molecular weight of 590.60 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[(3S)-3-methylmorpholin-4-yl]pyrimidin-5-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 138551454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).