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

C32H34F3N5O3 — CID 44528066

IUPAC(2S)-2-[[6-methyl-2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CNC(=O)[C@H](Cc2ccccc2)Nc2cc(C)nc(NCc3ccccc3C)n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H33N5O.C2HF3O2/c1-21-13-15-25(16-14-21)19-31-29(36)27(18-24-10-5-4-6-11-24)34-28-17-23(3)33-30(35-28)32-20-26-12-8-7-9-22(26)2;3-2(4,5)1(6)7/h4-17,27H,18-20H2,1-3H3,(H,31,36)(H2,32,33,34,35);(H,6,7)/t27-;/m0./s1
InChIKeyIVJPFHFGUWWAJU-YCBFMBTMSA-N
MW593.65 g/mol
LogP5.99
Rot. Bonds10

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

(2S)-2-[[6-methyl-2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 44528066) 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]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[[6-methyl-2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
PubChem CID44528066
Molecular FormulaC32H34F3N5O3
Molecular Weight593.65 g/mol
Exact Mass593.26
IUPAC Name(2S)-2-[[6-methyl-2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CNC(=O)[C@H](Cc2ccccc2)Nc2cc(C)nc(NCc3ccccc3C)n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H33N5O.C2HF3O2/c1-21-13-15-25(16-14-21)19-31-29(36)27(18-24-10-5-4-6-11-24)34-28-17-23(3)33-30(35-28)32-20-26-12-8-7-9-22(26)2;3-2(4,5)1(6)7/h4-17,27H,18-20H2,1-3H3,(H,31,36)(H2,32,33,34,35);(H,6,7)/t27-;/m0./s1
InChIKeyIVJPFHFGUWWAJU-YCBFMBTMSA-N
XLogP5.99
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.65
LogP ≤ 55.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid
CID 44527849
N-benzyl-2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-phenylpropanamide
CID 91638983
6-methyl-4-N-[(2-methylphenyl)methyl]-2-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112915782
(2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid
CID 44528116
(2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-[(3-fluorophenyl)methyl]-4-methylpentanamide;2,2,2-trifluoroacetic acid
CID 44527859
2-N-benzyl-6-methyl-4-N-[(2-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112915625
(2S)-2-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide
CID 44527981
6-methyl-2-N-[(2-methylphenyl)methyl]-4-N-(1-phenylethyl)pyrimidine-2,4-diamine
CID 112915922
(2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide
CID 44528123
(2S)-N-(4-methoxyphenyl)-4-methyl-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]pentanamide;2,2,2-trifluoroacetic acid
CID 44527831
2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(2-hydroxyethyl)-3-phenylpropanamide
CID 91639743
6-methyl-2-N-[(2-methylphenyl)methyl]-4-N-phenylpyrimidine-2,4-diamine
CID 112915976

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-methyl-2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[[6-methyl-2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid (CID 44528066) is (2S)-2-[[6-methyl-2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[[6-methyl-2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[[6-methyl-2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid is Cc1ccc(CNC(=O)[C@H](Cc2ccccc2)Nc2cc(C)nc(NCc3ccccc3C)n2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[[6-methyl-2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The InChIKey is IVJPFHFGUWWAJU-YCBFMBTMSA-N. The full InChI is InChI=1S/C30H33N5O.C2HF3O2/c1-21-13-15-25(16-14-21)19-31-29(36)27(18-24-10-5-4-6-11-24)34-28-17-23(3)33-30(35-28)32-20-26-12-8-7-9-22(26)2;3-2(4,5)1(6)7/h4-17,27H,18-20H2,1-3H3,(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]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
(2S)-2-[[6-methyl-2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 593.65 g/mol, XLogP of 5.99, 10 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]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44528066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).