(2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-(2-phenoxyethyl)-3-phenylpropanamide

C28H29N5O2 — CID 44527747

IUPAC(2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-(2-phenoxyethyl)-3-phenylpropanamide
SMILESCc1cc(N[C@@H](Cc2ccccc2)C(=O)NCCOc2ccccc2)nc(Nc2ccccc2)n1
InChIInChI=1S/C28H29N5O2/c1-21-19-26(33-28(30-21)31-23-13-7-3-8-14-23)32-25(20-22-11-5-2-6-12-22)27(34)29-17-18-35-24-15-9-4-10-16-24/h2-16,19,25H,17-18,20H2,1H3,(H,29,34)(H2,30,31,32,33)/t25-/m0/s1
InChIKeyYPUAPWSVEJJSPI-VWLOTQADSA-N
MW467.57 g/mol
LogP4.75
Rot. Bonds11

About (2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-(2-phenoxyethyl)-3-phenylpropanamide

(2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-(2-phenoxyethyl)-3-phenylpropanamide (PubChem CID 44527747) has the molecular formula C28H29N5O2 and a molecular weight of 467.57 g/mol. Its IUPAC name is (2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-(2-phenoxyethyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-(2-phenoxyethyl)-3-phenylpropanamide
PubChem CID44527747
Molecular FormulaC28H29N5O2
Molecular Weight467.57 g/mol
Exact Mass467.23
IUPAC Name(2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-(2-phenoxyethyl)-3-phenylpropanamide
SMILESCc1cc(N[C@@H](Cc2ccccc2)C(=O)NCCOc2ccccc2)nc(Nc2ccccc2)n1
InChIInChI=1S/C28H29N5O2/c1-21-19-26(33-28(30-21)31-23-13-7-3-8-14-23)32-25(20-22-11-5-2-6-12-22)27(34)29-17-18-35-24-15-9-4-10-16-24/h2-16,19,25H,17-18,20H2,1H3,(H,29,34)(H2,30,31,32,33)/t25-/m0/s1
InChIKeyYPUAPWSVEJJSPI-VWLOTQADSA-N
XLogP4.75
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-anilino-6-methylpyrimidin-4-yl)amino]-N-(2-phenoxyethyl)-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-(2-phenoxyethyl)-3-phenylpropanamide (CID 44527747) is (2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-(2-phenoxyethyl)-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-(2-phenoxyethyl)-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-(2-phenoxyethyl)-3-phenylpropanamide is Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCCOc2ccccc2)nc(Nc2ccccc2)n1.
What is the InChIKey of (2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-(2-phenoxyethyl)-3-phenylpropanamide?
The InChIKey is YPUAPWSVEJJSPI-VWLOTQADSA-N. The full InChI is InChI=1S/C28H29N5O2/c1-21-19-26(33-28(30-21)31-23-13-7-3-8-14-23)32-25(20-22-11-5-2-6-12-22)27(34)29-17-18-35-24-15-9-4-10-16-24/h2-16,19,25H,17-18,20H2,1H3,(H,29,34)(H2,30,31,32,33)/t25-/m0/s1.
What are the key properties of (2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-(2-phenoxyethyl)-3-phenylpropanamide?
(2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-(2-phenoxyethyl)-3-phenylpropanamide has a molecular weight of 467.57 g/mol, XLogP of 4.75, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-(2-phenoxyethyl)-3-phenylpropanamide is sourced from PubChem (CID 44527747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).