(2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid

C31H38F3N5O4 — CID 44528122

IUPAC(2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(N[C@@H](Cc2ccccc2)C(=O)NCCOc2ccccc2)nc(NCC2CCCCC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H37N5O2.C2HF3O2/c1-22-19-27(34-29(32-22)31-21-24-13-7-3-8-14-24)33-26(20-23-11-5-2-6-12-23)28(35)30-17-18-36-25-15-9-4-10-16-25;3-2(4,5)1(6)7/h2,4-6,9-12,15-16,19,24,26H,3,7-8,13-14,17-18,20-21H2,1H3,(H,30,35)(H2,31,32,33,34);(H,6,7)/t26-;/m0./s1
InChIKeyFVSKSPQBLFFLHQ-SNYZSRNZSA-N
MW601.67 g/mol
LogP5.63
Rot. Bonds12

About (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid

(2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 44528122) has the molecular formula C31H38F3N5O4 and a molecular weight of 601.67 g/mol. Its IUPAC name is (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid
PubChem CID44528122
Molecular FormulaC31H38F3N5O4
Molecular Weight601.67 g/mol
Exact Mass601.29
IUPAC Name(2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(N[C@@H](Cc2ccccc2)C(=O)NCCOc2ccccc2)nc(NCC2CCCCC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H37N5O2.C2HF3O2/c1-22-19-27(34-29(32-22)31-21-24-13-7-3-8-14-24)33-26(20-23-11-5-2-6-12-23)28(35)30-17-18-36-25-15-9-4-10-16-25;3-2(4,5)1(6)7/h2,4-6,9-12,15-16,19,24,26H,3,7-8,13-14,17-18,20-21H2,1H3,(H,30,35)(H2,31,32,33,34);(H,6,7)/t26-;/m0./s1
InChIKeyFVSKSPQBLFFLHQ-SNYZSRNZSA-N
XLogP5.63
TPSA125.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.67
LogP ≤ 55.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid (CID 44528122) is (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid is Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCCOc2ccccc2)nc(NCC2CCCCC2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The InChIKey is FVSKSPQBLFFLHQ-SNYZSRNZSA-N. The full InChI is InChI=1S/C29H37N5O2.C2HF3O2/c1-22-19-27(34-29(32-22)31-21-24-13-7-3-8-14-24)33-26(20-23-11-5-2-6-12-23)28(35)30-17-18-36-25-15-9-4-10-16-25;3-2(4,5)1(6)7/h2,4-6,9-12,15-16,19,24,26H,3,7-8,13-14,17-18,20-21H2,1H3,(H,30,35)(H2,31,32,33,34);(H,6,7)/t26-;/m0./s1.
What are the key properties of (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
(2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 601.67 g/mol, XLogP of 5.63, 12 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]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44528122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).