[(2S)-2-[[4-(2-anilino-5-methylpyrimidin-4-yl)-1H-pyrrole-2-carbonyl]amino]-2-phenylethyl] acetate

C26H25N5O3 — CID 91899378

IUPAC[(2S)-2-[[4-(2-anilino-5-methylpyrimidin-4-yl)-1H-pyrrole-2-carbonyl]amino]-2-phenylethyl] acetate
SMILESCC(=O)OC[C@@H](NC(=O)c1cc(-c2nc(Nc3ccccc3)ncc2C)c[nH]1)c1ccccc1
InChIInChI=1S/C26H25N5O3/c1-17-14-28-26(29-21-11-7-4-8-12-21)31-24(17)20-13-22(27-15-20)25(33)30-23(16-34-18(2)32)19-9-5-3-6-10-19/h3-15,23,27H,16H2,1-2H3,(H,30,33)(H,28,29,31)/t23-/m1/s1
InChIKeyGPWCDCYSXPJPMP-HSZRJFAPSA-N
MW455.52 g/mol
LogP4.56
Rot. Bonds8

About [(2S)-2-[[4-(2-anilino-5-methylpyrimidin-4-yl)-1H-pyrrole-2-carbonyl]amino]-2-phenylethyl] acetate

[(2S)-2-[[4-(2-anilino-5-methylpyrimidin-4-yl)-1H-pyrrole-2-carbonyl]amino]-2-phenylethyl] acetate (PubChem CID 91899378) has the molecular formula C26H25N5O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is [(2S)-2-[[4-(2-anilino-5-methylpyrimidin-4-yl)-1H-pyrrole-2-carbonyl]amino]-2-phenylethyl] acetate.

Molecular Properties

Compound Name[(2S)-2-[[4-(2-anilino-5-methylpyrimidin-4-yl)-1H-pyrrole-2-carbonyl]amino]-2-phenylethyl] acetate
PubChem CID91899378
Molecular FormulaC26H25N5O3
Molecular Weight455.52 g/mol
Exact Mass455.20
IUPAC Name[(2S)-2-[[4-(2-anilino-5-methylpyrimidin-4-yl)-1H-pyrrole-2-carbonyl]amino]-2-phenylethyl] acetate
SMILESCC(=O)OC[C@@H](NC(=O)c1cc(-c2nc(Nc3ccccc3)ncc2C)c[nH]1)c1ccccc1
InChIInChI=1S/C26H25N5O3/c1-17-14-28-26(29-21-11-7-4-8-12-21)31-24(17)20-13-22(27-15-20)25(33)30-23(16-34-18(2)32)19-9-5-3-6-10-19/h3-15,23,27H,16H2,1-2H3,(H,30,33)(H,28,29,31)/t23-/m1/s1
InChIKeyGPWCDCYSXPJPMP-HSZRJFAPSA-N
XLogP4.56
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(2S)-2-[[4-(2-anilino-5-methylpyrimidin-4-yl)-1H-pyrrole-2-carbonyl]amino]-2-phenylethyl] acetate 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 [(2S)-2-[[4-(2-anilino-5-methylpyrimidin-4-yl)-1H-pyrrole-2-carbonyl]amino]-2-phenylethyl] acetate?
The IUPAC name of [(2S)-2-[[4-(2-anilino-5-methylpyrimidin-4-yl)-1H-pyrrole-2-carbonyl]amino]-2-phenylethyl] acetate (CID 91899378) is [(2S)-2-[[4-(2-anilino-5-methylpyrimidin-4-yl)-1H-pyrrole-2-carbonyl]amino]-2-phenylethyl] acetate.
What is the SMILES notation for [(2S)-2-[[4-(2-anilino-5-methylpyrimidin-4-yl)-1H-pyrrole-2-carbonyl]amino]-2-phenylethyl] acetate?
The canonical SMILES for [(2S)-2-[[4-(2-anilino-5-methylpyrimidin-4-yl)-1H-pyrrole-2-carbonyl]amino]-2-phenylethyl] acetate is CC(=O)OC[C@@H](NC(=O)c1cc(-c2nc(Nc3ccccc3)ncc2C)c[nH]1)c1ccccc1.
What is the InChIKey of [(2S)-2-[[4-(2-anilino-5-methylpyrimidin-4-yl)-1H-pyrrole-2-carbonyl]amino]-2-phenylethyl] acetate?
The InChIKey is GPWCDCYSXPJPMP-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H25N5O3/c1-17-14-28-26(29-21-11-7-4-8-12-21)31-24(17)20-13-22(27-15-20)25(33)30-23(16-34-18(2)32)19-9-5-3-6-10-19/h3-15,23,27H,16H2,1-2H3,(H,30,33)(H,28,29,31)/t23-/m1/s1.
What are the key properties of [(2S)-2-[[4-(2-anilino-5-methylpyrimidin-4-yl)-1H-pyrrole-2-carbonyl]amino]-2-phenylethyl] acetate?
[(2S)-2-[[4-(2-anilino-5-methylpyrimidin-4-yl)-1H-pyrrole-2-carbonyl]amino]-2-phenylethyl] acetate has a molecular weight of 455.52 g/mol, XLogP of 4.56, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[4-(2-anilino-5-methylpyrimidin-4-yl)-1H-pyrrole-2-carbonyl]amino]-2-phenylethyl] acetate is sourced from PubChem (CID 91899378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).