(2S)-2-[[6-methyl-2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid

C32H34F3N5O3 — CID 44528070

IUPAC(2S)-2-[[6-methyl-2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(N[C@@H](Cc2ccccc2)C(=O)NCCc2ccccc2)nc(NCc2ccccc2C)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H33N5O.C2HF3O2/c1-22-11-9-10-16-26(22)21-32-30-33-23(2)19-28(35-30)34-27(20-25-14-7-4-8-15-25)29(36)31-18-17-24-12-5-3-6-13-24;3-2(4,5)1(6)7/h3-16,19,27H,17-18,20-21H2,1-2H3,(H,31,36)(H2,32,33,34,35);(H,6,7)/t27-;/m0./s1
InChIKeyRKIROCBGKUNUHR-YCBFMBTMSA-N
MW593.65 g/mol
LogP5.72
Rot. Bonds11

About (2S)-2-[[6-methyl-2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid

(2S)-2-[[6-methyl-2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 44528070) has the molecular formula C32H34F3N5O3 and a molecular weight of 593.65 g/mol. Its IUPAC name is (2S)-2-[[6-methyl-2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[[6-methyl-2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid
PubChem CID44528070
Molecular FormulaC32H34F3N5O3
Molecular Weight593.65 g/mol
Exact Mass593.26
IUPAC Name(2S)-2-[[6-methyl-2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(N[C@@H](Cc2ccccc2)C(=O)NCCc2ccccc2)nc(NCc2ccccc2C)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H33N5O.C2HF3O2/c1-22-11-9-10-16-26(22)21-32-30-33-23(2)19-28(35-30)34-27(20-25-14-7-4-8-15-25)29(36)31-18-17-24-12-5-3-6-13-24;3-2(4,5)1(6)7/h3-16,19,27H,17-18,20-21H2,1-2H3,(H,31,36)(H2,32,33,34,35);(H,6,7)/t27-;/m0./s1
InChIKeyRKIROCBGKUNUHR-YCBFMBTMSA-N
XLogP5.72
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.65
LogP ≤ 55.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]cyclohexane-1-carboxylic acid
CID 90654600
(S)-2-amino-3-(4-(2-amino-6-((R)-1-(naphthalen-2-yl)ethylamino)pyrimidin-4-yl)phenyl)propanoic acid
CID 23634331
1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 44182947
1-[6-methyl-2-(methylamino)-4-pyrimidinyl]-N-{[2-(trifluoromethyl)phenyl]methyl}-4-piperidinecarboxamide
CID 44188852
N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-4-phenylcyclohexanecarboxamide
CID 73670899
N-benzyl-6-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)hexanamide
CID 44409707
N-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-3-phenylpropanamide
CID 44409908
(2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-4-methyl-N-(2-phenylethyl)pentanamide;2,2,2-trifluoroacetic acid
CID 44527714
(2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-4-methyl-N-(2-phenylethyl)pentanamide;2,2,2-trifluoroacetic acid
CID 44527760
(2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-4-methyl-N-phenylpentanamide;2,2,2-trifluoroacetic acid
CID 44527762
(2S)-2-[[6-methyl-2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid
CID 44527774
(2S)-2-[[2-(cyclohexylmethylamino)-5-methylpyrimidin-4-yl]amino]-4-methyl-N-phenylpentanamide;2,2,2-trifluoroacetic acid
CID 44527778

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-methyl-2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[[6-methyl-2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid (CID 44528070) is (2S)-2-[[6-methyl-2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[[6-methyl-2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[[6-methyl-2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid is Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCCc2ccccc2)nc(NCc2ccccc2C)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[[6-methyl-2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is RKIROCBGKUNUHR-YCBFMBTMSA-N. The full InChI is InChI=1S/C30H33N5O.C2HF3O2/c1-22-11-9-10-16-26(22)21-32-30-33-23(2)19-28(35-30)34-27(20-25-14-7-4-8-15-25)29(36)31-18-17-24-12-5-3-6-13-24;3-2(4,5)1(6)7/h3-16,19,27H,17-18,20-21H2,1-2H3,(H,31,36)(H2,32,33,34,35);(H,6,7)/t27-;/m0./s1.
What are the key properties of (2S)-2-[[6-methyl-2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid?
(2S)-2-[[6-methyl-2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 593.65 g/mol, XLogP of 5.72, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-methyl-2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44528070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).