(2S)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid

C30H30F3N5O3 — CID 44527829

IUPAC(2S)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2)nc(NCCc2ccccc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H29N5O.C2HF3O2/c1-21-19-26(33-28(30-21)29-18-17-22-11-5-2-6-12-22)32-25(20-23-13-7-3-8-14-23)27(34)31-24-15-9-4-10-16-24;3-2(4,5)1(6)7/h2-16,19,25H,17-18,20H2,1H3,(H,31,34)(H2,29,30,32,33);(H,6,7)/t25-;/m0./s1
InChIKeyHPUQVXCNTRQVTL-UQIIZPHYSA-N
MW565.60 g/mol
LogP5.73
Rot. Bonds10

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

(2S)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 44527829) has the molecular formula C30H30F3N5O3 and a molecular weight of 565.60 g/mol. Its IUPAC name is (2S)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid
PubChem CID44527829
Molecular FormulaC30H30F3N5O3
Molecular Weight565.60 g/mol
Exact Mass565.23
IUPAC Name(2S)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2)nc(NCCc2ccccc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H29N5O.C2HF3O2/c1-21-19-26(33-28(30-21)29-18-17-22-11-5-2-6-12-22)32-25(20-23-13-7-3-8-14-23)27(34)31-24-15-9-4-10-16-24;3-2(4,5)1(6)7/h2-16,19,25H,17-18,20H2,1H3,(H,31,34)(H2,29,30,32,33);(H,6,7)/t25-;/m0./s1
InChIKeyHPUQVXCNTRQVTL-UQIIZPHYSA-N
XLogP5.73
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.60
LogP ≤ 55.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid (CID 44527829) is (2S)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid is Cc1cc(N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2)nc(NCCc2ccccc2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid?
The InChIKey is HPUQVXCNTRQVTL-UQIIZPHYSA-N. The full InChI is InChI=1S/C28H29N5O.C2HF3O2/c1-21-19-26(33-28(30-21)29-18-17-22-11-5-2-6-12-22)32-25(20-23-13-7-3-8-14-23)27(34)31-24-15-9-4-10-16-24;3-2(4,5)1(6)7/h2-16,19,25H,17-18,20H2,1H3,(H,31,34)(H2,29,30,32,33);(H,6,7)/t25-;/m0./s1.
What are the key properties of (2S)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid?
(2S)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 565.60 g/mol, XLogP of 5.73, 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-phenylethylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).