(2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid

C28H34F3N5O3S — CID 44528116

IUPAC(2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(N[C@@H](Cc2ccccc2)C(=O)NCc2cccs2)nc(NCC2CCCCC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H33N5OS.C2HF3O2/c1-19-15-24(31-26(29-19)28-17-21-11-6-3-7-12-21)30-23(16-20-9-4-2-5-10-20)25(32)27-18-22-13-8-14-33-22;3-2(4,5)1(6)7/h2,4-5,8-10,13-15,21,23H,3,6-7,11-12,16-18H2,1H3,(H,27,32)(H2,28,29,30,31);(H,6,7)/t23-;/m0./s1
InChIKeySUFAIERASCTDJS-BQAIUKQQSA-N
MW577.67 g/mol
LogP5.81
Rot. Bonds10

About (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid

(2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 44528116) has the molecular formula C28H34F3N5O3S and a molecular weight of 577.67 g/mol. Its IUPAC name is (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid
PubChem CID44528116
Molecular FormulaC28H34F3N5O3S
Molecular Weight577.67 g/mol
Exact Mass577.23
IUPAC Name(2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(N[C@@H](Cc2ccccc2)C(=O)NCc2cccs2)nc(NCC2CCCCC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H33N5OS.C2HF3O2/c1-19-15-24(31-26(29-19)28-17-21-11-6-3-7-12-21)30-23(16-20-9-4-2-5-10-20)25(32)27-18-22-13-8-14-33-22;3-2(4,5)1(6)7/h2,4-5,8-10,13-15,21,23H,3,6-7,11-12,16-18H2,1H3,(H,27,32)(H2,28,29,30,31);(H,6,7)/t23-;/m0./s1
InChIKeySUFAIERASCTDJS-BQAIUKQQSA-N
XLogP5.81
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.67
LogP ≤ 55.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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
(2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide
CID 44528123
(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
2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(oxan-4-ylmethyl)-3-phenylpropanamide
CID 91639581
N-benzyl-2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-phenylpropanamide
CID 91638983
(2S)-2-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide
CID 44527981
(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
(2S)-5-amino-2-[[2-(cyclohexylmethylamino)-5-methylpyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid
CID 44527783
(2S)-N-(4-methoxyphenyl)-4-methyl-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]pentanamide;2,2,2-trifluoroacetic acid
CID 44527831
1-(cyclopentylmethyl)-3-(thiophen-2-ylmethyl)urea
CID 47027615
2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(2-hydroxyethyl)-3-phenylpropanamide
CID 91639743
(2S)-2-amino-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;hydrochloride
CID 170910029

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid (CID 44528116) is (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid is Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCc2cccs2)nc(NCC2CCCCC2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is SUFAIERASCTDJS-BQAIUKQQSA-N. The full InChI is InChI=1S/C26H33N5OS.C2HF3O2/c1-19-15-24(31-26(29-19)28-17-21-11-6-3-7-12-21)30-23(16-20-9-4-2-5-10-20)25(32)27-18-22-13-8-14-33-22;3-2(4,5)1(6)7/h2,4-5,8-10,13-15,21,23H,3,6-7,11-12,16-18H2,1H3,(H,27,32)(H2,28,29,30,31);(H,6,7)/t23-;/m0./s1.
What are the key properties of (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid?
(2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 577.67 g/mol, XLogP of 5.81, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44528116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).