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

C30H36F3N5O4 — CID 44527708

IUPAC(2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCCOc1ccccc1)[C@H](Cc1ccccc1)Nc1ccnc(NCC2CCCCC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H35N5O2.C2HF3O2/c34-27(29-18-19-35-24-14-8-3-9-15-24)25(20-22-10-4-1-5-11-22)32-26-16-17-30-28(33-26)31-21-23-12-6-2-7-13-23;3-2(4,5)1(6)7/h1,3-5,8-11,14-17,23,25H,2,6-7,12-13,18-21H2,(H,29,34)(H2,30,31,32,33);(H,6,7)/t25-;/m0./s1
InChIKeyNYSIBJVVAZNFNW-UQIIZPHYSA-N
MW587.64 g/mol
LogP5.32
Rot. Bonds12

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

(2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 44527708) has the molecular formula C30H36F3N5O4 and a molecular weight of 587.64 g/mol. Its IUPAC name is (2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid
PubChem CID44527708
Molecular FormulaC30H36F3N5O4
Molecular Weight587.64 g/mol
Exact Mass587.27
IUPAC Name(2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCCOc1ccccc1)[C@H](Cc1ccccc1)Nc1ccnc(NCC2CCCCC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H35N5O2.C2HF3O2/c34-27(29-18-19-35-24-14-8-3-9-15-24)25(20-22-10-4-1-5-11-22)32-26-16-17-30-28(33-26)31-21-23-12-6-2-7-13-23;3-2(4,5)1(6)7/h1,3-5,8-11,14-17,23,25H,2,6-7,12-13,18-21H2,(H,29,34)(H2,30,31,32,33);(H,6,7)/t25-;/m0./s1
InChIKeyNYSIBJVVAZNFNW-UQIIZPHYSA-N
XLogP5.32
TPSA125.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.64
LogP ≤ 55.32
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)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid (CID 44527708) is (2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid is O=C(NCCOc1ccccc1)[C@H](Cc1ccccc1)Nc1ccnc(NCC2CCCCC2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The InChIKey is NYSIBJVVAZNFNW-UQIIZPHYSA-N. The full InChI is InChI=1S/C28H35N5O2.C2HF3O2/c34-27(29-18-19-35-24-14-8-3-9-15-24)25(20-22-10-4-1-5-11-22)32-26-16-17-30-28(33-26)31-21-23-12-6-2-7-13-23;3-2(4,5)1(6)7/h1,3-5,8-11,14-17,23,25H,2,6-7,12-13,18-21H2,(H,29,34)(H2,30,31,32,33);(H,6,7)/t25-;/m0./s1.
What are the key properties of (2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
(2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 587.64 g/mol, XLogP of 5.32, 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)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).