4-[4-[[4-[4-(methylamino)-4-oxo-1-phenylbutan-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylic acid

C27H29F3N6O3 — CID 71209293

IUPAC4-[4-[[4-[4-(methylamino)-4-oxo-1-phenylbutan-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylic acid
SMILESCNC(=O)CC(Cc1ccccc1)c1nc(Nc2ccc(N3CCN(C(=O)O)CC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C27H29F3N6O3/c1-31-23(37)16-19(15-18-5-3-2-4-6-18)24-22(27(28,29)30)17-32-25(34-24)33-20-7-9-21(10-8-20)35-11-13-36(14-12-35)26(38)39/h2-10,17,19H,11-16H2,1H3,(H,31,37)(H,38,39)(H,32,33,34)
InChIKeySTRGEBVRRZAXBX-UHFFFAOYSA-N
MW542.56 g/mol
LogP4.50
Rot. Bonds8

About 4-[4-[[4-[4-(methylamino)-4-oxo-1-phenylbutan-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylic acid

4-[4-[[4-[4-(methylamino)-4-oxo-1-phenylbutan-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylic acid (PubChem CID 71209293) has the molecular formula C27H29F3N6O3 and a molecular weight of 542.56 g/mol. Its IUPAC name is 4-[4-[[4-[4-(methylamino)-4-oxo-1-phenylbutan-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[4-[4-(methylamino)-4-oxo-1-phenylbutan-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylic acid
PubChem CID71209293
Molecular FormulaC27H29F3N6O3
Molecular Weight542.56 g/mol
Exact Mass542.23
IUPAC Name4-[4-[[4-[4-(methylamino)-4-oxo-1-phenylbutan-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylic acid
SMILESCNC(=O)CC(Cc1ccccc1)c1nc(Nc2ccc(N3CCN(C(=O)O)CC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C27H29F3N6O3/c1-31-23(37)16-19(15-18-5-3-2-4-6-18)24-22(27(28,29)30)17-32-25(34-24)33-20-7-9-21(10-8-20)35-11-13-36(14-12-35)26(38)39/h2-10,17,19H,11-16H2,1H3,(H,31,37)(H,38,39)(H,32,33,34)
InChIKeySTRGEBVRRZAXBX-UHFFFAOYSA-N
XLogP4.50
TPSA110.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.56
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-[[4-(4-amino-4-oxo-1-phenylbutan-2-yl)-5-methylpyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 90007319
benzyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 87266599
lithium;benzoic acid;tert-butyl 4-[4-[[4-ethyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 175282525
tert-butyl 4-[4-[[4-(4-amino-4-oxo-1-phenylbutan-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]piperidine-1-carboxylate
CID 90007538
4-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 175343864
tert-butyl 4-[4-[[4-[2-(3-oxo-1,2-dihydroisoindol-4-yl)ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 86675721
2-[[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylthiophene-3-carboxamide
CID 177372214
2-(4-morpholin-4-ylanilino)-6-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-7-carboxylic acid
CID 68819126
6-benzyl-N-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrido[4,3-d]pyrimidine-8-carboxamide
CID 71724768
methyl 4-[4-[[5-fluoro-2-[3-[2-(methylamino)-2-oxoethoxy]anilino]pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate
CID 174475617
tert-butyl N-[1-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]carbamate
CID 86675723
4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylic acid
CID 149390927

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[4-(methylamino)-4-oxo-1-phenylbutan-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[4-[[4-[4-(methylamino)-4-oxo-1-phenylbutan-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylic acid (CID 71209293) is 4-[4-[[4-[4-(methylamino)-4-oxo-1-phenylbutan-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[[4-[4-(methylamino)-4-oxo-1-phenylbutan-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-[[4-[4-(methylamino)-4-oxo-1-phenylbutan-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylic acid is CNC(=O)CC(Cc1ccccc1)c1nc(Nc2ccc(N3CCN(C(=O)O)CC3)cc2)ncc1C(F)(F)F.
What is the InChIKey of 4-[4-[[4-[4-(methylamino)-4-oxo-1-phenylbutan-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylic acid?
The InChIKey is STRGEBVRRZAXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O3/c1-31-23(37)16-19(15-18-5-3-2-4-6-18)24-22(27(28,29)30)17-32-25(34-24)33-20-7-9-21(10-8-20)35-11-13-36(14-12-35)26(38)39/h2-10,17,19H,11-16H2,1H3,(H,31,37)(H,38,39)(H,32,33,34).
What are the key properties of 4-[4-[[4-[4-(methylamino)-4-oxo-1-phenylbutan-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylic acid?
4-[4-[[4-[4-(methylamino)-4-oxo-1-phenylbutan-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylic acid has a molecular weight of 542.56 g/mol, XLogP of 4.50, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-[4-(methylamino)-4-oxo-1-phenylbutan-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 71209293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).