(2S)-2-[[2-(cyclohexylmethylamino)-5-methylpyrimidin-4-yl]amino]-4-methyl-N-phenylpentanamide;2,2,2-trifluoroacetic acid

C26H36F3N5O3 — CID 44527778

IUPAC(2S)-2-[[2-(cyclohexylmethylamino)-5-methylpyrimidin-4-yl]amino]-4-methyl-N-phenylpentanamide;2,2,2-trifluoroacetic acid
SMILESCc1cnc(NCC2CCCCC2)nc1N[C@@H](CC(C)C)C(=O)Nc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H35N5O.C2HF3O2/c1-17(2)14-21(23(30)27-20-12-8-5-9-13-20)28-22-18(3)15-25-24(29-22)26-16-19-10-6-4-7-11-19;3-2(4,5)1(6)7/h5,8-9,12-13,15,17,19,21H,4,6-7,10-11,14,16H2,1-3H3,(H,27,30)(H2,25,26,28,29);(H,6,7)/t21-;/m0./s1
InChIKeyCKKJCRBPOCYSLA-BOXHHOBZSA-N
MW523.60 g/mol
LogP5.88
Rot. Bonds9

About (2S)-2-[[2-(cyclohexylmethylamino)-5-methylpyrimidin-4-yl]amino]-4-methyl-N-phenylpentanamide;2,2,2-trifluoroacetic acid

(2S)-2-[[2-(cyclohexylmethylamino)-5-methylpyrimidin-4-yl]amino]-4-methyl-N-phenylpentanamide;2,2,2-trifluoroacetic acid (PubChem CID 44527778) has the molecular formula C26H36F3N5O3 and a molecular weight of 523.60 g/mol. Its IUPAC name is (2S)-2-[[2-(cyclohexylmethylamino)-5-methylpyrimidin-4-yl]amino]-4-methyl-N-phenylpentanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(cyclohexylmethylamino)-5-methylpyrimidin-4-yl]amino]-4-methyl-N-phenylpentanamide;2,2,2-trifluoroacetic acid
PubChem CID44527778
Molecular FormulaC26H36F3N5O3
Molecular Weight523.60 g/mol
Exact Mass523.28
IUPAC Name(2S)-2-[[2-(cyclohexylmethylamino)-5-methylpyrimidin-4-yl]amino]-4-methyl-N-phenylpentanamide;2,2,2-trifluoroacetic acid
SMILESCc1cnc(NCC2CCCCC2)nc1N[C@@H](CC(C)C)C(=O)Nc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H35N5O.C2HF3O2/c1-17(2)14-21(23(30)27-20-12-8-5-9-13-20)28-22-18(3)15-25-24(29-22)26-16-19-10-6-4-7-11-19;3-2(4,5)1(6)7/h5,8-9,12-13,15,17,19,21H,4,6-7,10-11,14,16H2,1-3H3,(H,27,30)(H2,25,26,28,29);(H,6,7)/t21-;/m0./s1
InChIKeyCKKJCRBPOCYSLA-BOXHHOBZSA-N
XLogP5.88
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.60
LogP ≤ 55.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(cyclohexylmethylamino)-5-methylpyrimidin-4-yl]amino]-4-methyl-N-phenylpentanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[[2-(cyclohexylmethylamino)-5-methylpyrimidin-4-yl]amino]-4-methyl-N-phenylpentanamide;2,2,2-trifluoroacetic acid (CID 44527778) is (2S)-2-[[2-(cyclohexylmethylamino)-5-methylpyrimidin-4-yl]amino]-4-methyl-N-phenylpentanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[[2-(cyclohexylmethylamino)-5-methylpyrimidin-4-yl]amino]-4-methyl-N-phenylpentanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[[2-(cyclohexylmethylamino)-5-methylpyrimidin-4-yl]amino]-4-methyl-N-phenylpentanamide;2,2,2-trifluoroacetic acid is Cc1cnc(NCC2CCCCC2)nc1N[C@@H](CC(C)C)C(=O)Nc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[[2-(cyclohexylmethylamino)-5-methylpyrimidin-4-yl]amino]-4-methyl-N-phenylpentanamide;2,2,2-trifluoroacetic acid?
The InChIKey is CKKJCRBPOCYSLA-BOXHHOBZSA-N. The full InChI is InChI=1S/C24H35N5O.C2HF3O2/c1-17(2)14-21(23(30)27-20-12-8-5-9-13-20)28-22-18(3)15-25-24(29-22)26-16-19-10-6-4-7-11-19;3-2(4,5)1(6)7/h5,8-9,12-13,15,17,19,21H,4,6-7,10-11,14,16H2,1-3H3,(H,27,30)(H2,25,26,28,29);(H,6,7)/t21-;/m0./s1.
What are the key properties of (2S)-2-[[2-(cyclohexylmethylamino)-5-methylpyrimidin-4-yl]amino]-4-methyl-N-phenylpentanamide;2,2,2-trifluoroacetic acid?
(2S)-2-[[2-(cyclohexylmethylamino)-5-methylpyrimidin-4-yl]amino]-4-methyl-N-phenylpentanamide;2,2,2-trifluoroacetic acid has a molecular weight of 523.60 g/mol, XLogP of 5.88, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(cyclohexylmethylamino)-5-methylpyrimidin-4-yl]amino]-4-methyl-N-phenylpentanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).