N-[(2S)-3-methyl-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]-2-phenoxyacetamide

C25H35N5O3 — CID 38711405

IUPACN-[(2S)-3-methyl-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]-2-phenoxyacetamide
SMILESCc1cc(N2CCN(C(=O)[C@@H](NC(=O)COc3ccccc3)C(C)C)CC2)nc(C(C)C)n1
InChIInChI=1S/C25H35N5O3/c1-17(2)23(28-22(31)16-33-20-9-7-6-8-10-20)25(32)30-13-11-29(12-14-30)21-15-19(5)26-24(27-21)18(3)4/h6-10,15,17-18,23H,11-14,16H2,1-5H3,(H,28,31)/t23-/m0/s1
InChIKeyZTOHHKFHQHVJCG-QHCPKHFHSA-N
MW453.59 g/mol
LogP2.78
Rot. Bonds8

About N-[(2S)-3-methyl-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]-2-phenoxyacetamide

N-[(2S)-3-methyl-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]-2-phenoxyacetamide (PubChem CID 38711405) has the molecular formula C25H35N5O3 and a molecular weight of 453.59 g/mol. Its IUPAC name is N-[(2S)-3-methyl-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[(2S)-3-methyl-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]-2-phenoxyacetamide
PubChem CID38711405
Molecular FormulaC25H35N5O3
Molecular Weight453.59 g/mol
Exact Mass453.27
IUPAC NameN-[(2S)-3-methyl-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]-2-phenoxyacetamide
SMILESCc1cc(N2CCN(C(=O)[C@@H](NC(=O)COc3ccccc3)C(C)C)CC2)nc(C(C)C)n1
InChIInChI=1S/C25H35N5O3/c1-17(2)23(28-22(31)16-33-20-9-7-6-8-10-20)25(32)30-13-11-29(12-14-30)21-15-19(5)26-24(27-21)18(3)4/h6-10,15,17-18,23H,11-14,16H2,1-5H3,(H,28,31)/t23-/m0/s1
InChIKeyZTOHHKFHQHVJCG-QHCPKHFHSA-N
XLogP2.78
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-3-methyl-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]-2-phenoxyacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methyl-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]-2-phenoxyacetamide?
The IUPAC name of N-[(2S)-3-methyl-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]-2-phenoxyacetamide (CID 38711405) is N-[(2S)-3-methyl-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]-2-phenoxyacetamide.
What is the SMILES notation for N-[(2S)-3-methyl-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]-2-phenoxyacetamide?
The canonical SMILES for N-[(2S)-3-methyl-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]-2-phenoxyacetamide is Cc1cc(N2CCN(C(=O)[C@@H](NC(=O)COc3ccccc3)C(C)C)CC2)nc(C(C)C)n1.
What is the InChIKey of N-[(2S)-3-methyl-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]-2-phenoxyacetamide?
The InChIKey is ZTOHHKFHQHVJCG-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H35N5O3/c1-17(2)23(28-22(31)16-33-20-9-7-6-8-10-20)25(32)30-13-11-29(12-14-30)21-15-19(5)26-24(27-21)18(3)4/h6-10,15,17-18,23H,11-14,16H2,1-5H3,(H,28,31)/t23-/m0/s1.
What are the key properties of N-[(2S)-3-methyl-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]-2-phenoxyacetamide?
N-[(2S)-3-methyl-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]-2-phenoxyacetamide has a molecular weight of 453.59 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-methyl-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]-2-phenoxyacetamide is sourced from PubChem (CID 38711405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).