(2S)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide

C30H33N5O2 — CID 44527995

IUPAC(2S)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide
SMILESCc1cc(N[C@@H](Cc2ccccc2)C(=O)NCCOc2ccccc2)nc(NCCc2ccccc2)n1
InChIInChI=1S/C30H33N5O2/c1-23-21-28(35-30(33-23)32-18-17-24-11-5-2-6-12-24)34-27(22-25-13-7-3-8-14-25)29(36)31-19-20-37-26-15-9-4-10-16-26/h2-16,21,27H,17-20,22H2,1H3,(H,31,36)(H2,32,33,34,35)/t27-/m0/s1
InChIKeyFIOPNKZPMLOHHK-MHZLTWQESA-N
MW495.63 g/mol
LogP4.66
Rot. Bonds13

About (2S)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide

(2S)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide (PubChem CID 44527995) has the molecular formula C30H33N5O2 and a molecular weight of 495.63 g/mol. Its IUPAC name is (2S)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide
PubChem CID44527995
Molecular FormulaC30H33N5O2
Molecular Weight495.63 g/mol
Exact Mass495.26
IUPAC Name(2S)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide
SMILESCc1cc(N[C@@H](Cc2ccccc2)C(=O)NCCOc2ccccc2)nc(NCCc2ccccc2)n1
InChIInChI=1S/C30H33N5O2/c1-23-21-28(35-30(33-23)32-18-17-24-11-5-2-6-12-24)34-27(22-25-13-7-3-8-14-25)29(36)31-19-20-37-26-15-9-4-10-16-26/h2-16,21,27H,17-20,22H2,1H3,(H,31,36)(H2,32,33,34,35)/t27-/m0/s1
InChIKeyFIOPNKZPMLOHHK-MHZLTWQESA-N
XLogP4.66
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 54.66
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-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide (CID 44527995) is (2S)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide is Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCCOc2ccccc2)nc(NCCc2ccccc2)n1.
What is the InChIKey of (2S)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide?
The InChIKey is FIOPNKZPMLOHHK-MHZLTWQESA-N. The full InChI is InChI=1S/C30H33N5O2/c1-23-21-28(35-30(33-23)32-18-17-24-11-5-2-6-12-24)34-27(22-25-13-7-3-8-14-25)29(36)31-19-20-37-26-15-9-4-10-16-26/h2-16,21,27H,17-20,22H2,1H3,(H,31,36)(H2,32,33,34,35)/t27-/m0/s1.
What are the key properties of (2S)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide?
(2S)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide has a molecular weight of 495.63 g/mol, XLogP of 4.66, 13 rotatable bonds, 3 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-(2-phenoxyethyl)-3-phenylpropanamide is sourced from PubChem (CID 44527995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).