4-methyl-N-[3-(2-piperazin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide

C30H30F3N7O2 — CID 58588363

IUPAC4-methyl-N-[3-(2-piperazin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide
SMILESCc1ccc(C(=O)Nc2cc(OCCN3CCNCC3)cc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ccncn1
InChIInChI=1S/C30H30F3N7O2/c1-20-4-5-21(15-27(20)39-28-25(3-2-7-36-28)26-6-8-35-19-37-26)29(41)38-23-16-22(30(31,32)33)17-24(18-23)42-14-13-40-11-9-34-10-12-40/h2-8,15-19,34H,9-14H2,1H3,(H,36,39)(H,38,41)
InChIKeyPZEPKOYMTPYHMZ-UHFFFAOYSA-N
MW577.61 g/mol
LogP5.15
Rot. Bonds9

About 4-methyl-N-[3-(2-piperazin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide

4-methyl-N-[3-(2-piperazin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide (PubChem CID 58588363) has the molecular formula C30H30F3N7O2 and a molecular weight of 577.61 g/mol. Its IUPAC name is 4-methyl-N-[3-(2-piperazin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide.

Molecular Properties

Compound Name4-methyl-N-[3-(2-piperazin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide
PubChem CID58588363
Molecular FormulaC30H30F3N7O2
Molecular Weight577.61 g/mol
Exact Mass577.24
IUPAC Name4-methyl-N-[3-(2-piperazin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide
SMILESCc1ccc(C(=O)Nc2cc(OCCN3CCNCC3)cc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ccncn1
InChIInChI=1S/C30H30F3N7O2/c1-20-4-5-21(15-27(20)39-28-25(3-2-7-36-28)26-6-8-35-19-37-26)29(41)38-23-16-22(30(31,32)33)17-24(18-23)42-14-13-40-11-9-34-10-12-40/h2-8,15-19,34H,9-14H2,1H3,(H,36,39)(H,38,41)
InChIKeyPZEPKOYMTPYHMZ-UHFFFAOYSA-N
XLogP5.15
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.61
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

Vs-4718
CID 25073775
N-{5-[(7-{[(2S)-2-Hydroxy-3-piperidin-1-ylpropyl]oxy}-6-methoxyquinazolin-4-YL)amino]pyrimidin-2-YL}benzamide
CID 5494424
4-methyl-3-((3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yl)oxy)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16108977
4-(4-(N-benzoylamino)anilino)-6-methoxy-7-(3-(1-morpholino)propoxy)quinazoline
CID 9914412
N-[5-({6-methoxy-7-[3-(morpholin-4-yl)propoxy]quinazolin-4-yl}amino)pyrimidin-2-yl]benzamide
CID 23646072
Pyridinyl pyrimidine 40
CID 11655925
4-Methyl-3-({3-[2-(Methylamino)pyrimidin-4-Yl]pyridin-2-Yl}oxy)-N-[2-Morpholin-4-Yl-5-(Trifluoromethyl)phenyl]benzamide
CID 16040290
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16108986
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)-N-(4-(trifluoromethyl)phenyl)benzamide
CID 16108987
N-(2-methoxy-5-(trifluoromethyl)phenyl)-4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108988
4-methyl-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108989
4-methyl-N-(2-morpholino-5-(trifluoromethyl)phenyl)-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108990

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(2-piperazin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide?
The IUPAC name of 4-methyl-N-[3-(2-piperazin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide (CID 58588363) is 4-methyl-N-[3-(2-piperazin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide.
What is the SMILES notation for 4-methyl-N-[3-(2-piperazin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide?
The canonical SMILES for 4-methyl-N-[3-(2-piperazin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide is Cc1ccc(C(=O)Nc2cc(OCCN3CCNCC3)cc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ccncn1.
What is the InChIKey of 4-methyl-N-[3-(2-piperazin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide?
The InChIKey is PZEPKOYMTPYHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N7O2/c1-20-4-5-21(15-27(20)39-28-25(3-2-7-36-28)26-6-8-35-19-37-26)29(41)38-23-16-22(30(31,32)33)17-24(18-23)42-14-13-40-11-9-34-10-12-40/h2-8,15-19,34H,9-14H2,1H3,(H,36,39)(H,38,41).
What are the key properties of 4-methyl-N-[3-(2-piperazin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide?
4-methyl-N-[3-(2-piperazin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide has a molecular weight of 577.61 g/mol, XLogP of 5.15, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(2-piperazin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide is sourced from PubChem (CID 58588363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).