methyl (3S)-3-[[2-naphthalen-1-yloxy-9-[(4-phenylphenyl)methyl]purin-6-yl]amino]-4-phenylbutanoate

C39H33N5O3 — CID 122194297

IUPACmethyl (3S)-3-[[2-naphthalen-1-yloxy-9-[(4-phenylphenyl)methyl]purin-6-yl]amino]-4-phenylbutanoate
SMILESCOC(=O)C[C@H](Cc1ccccc1)Nc1nc(Oc2cccc3ccccc23)nc2c1ncn2Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C39H33N5O3/c1-46-35(45)24-32(23-27-11-4-2-5-12-27)41-37-36-38(43-39(42-37)47-34-18-10-16-31-15-8-9-17-33(31)34)44(26-40-36)25-28-19-21-30(22-20-28)29-13-6-3-7-14-29/h2-22,26,32H,23-25H2,1H3,(H,41,42,43)/t32-/m0/s1
InChIKeyRWBUEDGAIZBLLC-YTTGMZPUSA-N
MW619.73 g/mol
LogP8.07
Rot. Bonds11

About methyl (3S)-3-[[2-naphthalen-1-yloxy-9-[(4-phenylphenyl)methyl]purin-6-yl]amino]-4-phenylbutanoate

methyl (3S)-3-[[2-naphthalen-1-yloxy-9-[(4-phenylphenyl)methyl]purin-6-yl]amino]-4-phenylbutanoate (PubChem CID 122194297) has the molecular formula C39H33N5O3 and a molecular weight of 619.73 g/mol. Its IUPAC name is methyl (3S)-3-[[2-naphthalen-1-yloxy-9-[(4-phenylphenyl)methyl]purin-6-yl]amino]-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[[2-naphthalen-1-yloxy-9-[(4-phenylphenyl)methyl]purin-6-yl]amino]-4-phenylbutanoate
PubChem CID122194297
Molecular FormulaC39H33N5O3
Molecular Weight619.73 g/mol
Exact Mass619.26
IUPAC Namemethyl (3S)-3-[[2-naphthalen-1-yloxy-9-[(4-phenylphenyl)methyl]purin-6-yl]amino]-4-phenylbutanoate
SMILESCOC(=O)C[C@H](Cc1ccccc1)Nc1nc(Oc2cccc3ccccc23)nc2c1ncn2Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C39H33N5O3/c1-46-35(45)24-32(23-27-11-4-2-5-12-27)41-37-36-38(43-39(42-37)47-34-18-10-16-31-15-8-9-17-33(31)34)44(26-40-36)25-28-19-21-30(22-20-28)29-13-6-3-7-14-29/h2-22,26,32H,23-25H2,1H3,(H,41,42,43)/t32-/m0/s1
InChIKeyRWBUEDGAIZBLLC-YTTGMZPUSA-N
XLogP8.07
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.73
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[2-naphthalen-1-yloxy-9-[(4-phenylphenyl)methyl]purin-6-yl]amino]-4-phenylbutanoate?
The IUPAC name of methyl (3S)-3-[[2-naphthalen-1-yloxy-9-[(4-phenylphenyl)methyl]purin-6-yl]amino]-4-phenylbutanoate (CID 122194297) is methyl (3S)-3-[[2-naphthalen-1-yloxy-9-[(4-phenylphenyl)methyl]purin-6-yl]amino]-4-phenylbutanoate.
What is the SMILES notation for methyl (3S)-3-[[2-naphthalen-1-yloxy-9-[(4-phenylphenyl)methyl]purin-6-yl]amino]-4-phenylbutanoate?
The canonical SMILES for methyl (3S)-3-[[2-naphthalen-1-yloxy-9-[(4-phenylphenyl)methyl]purin-6-yl]amino]-4-phenylbutanoate is COC(=O)C[C@H](Cc1ccccc1)Nc1nc(Oc2cccc3ccccc23)nc2c1ncn2Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of methyl (3S)-3-[[2-naphthalen-1-yloxy-9-[(4-phenylphenyl)methyl]purin-6-yl]amino]-4-phenylbutanoate?
The InChIKey is RWBUEDGAIZBLLC-YTTGMZPUSA-N. The full InChI is InChI=1S/C39H33N5O3/c1-46-35(45)24-32(23-27-11-4-2-5-12-27)41-37-36-38(43-39(42-37)47-34-18-10-16-31-15-8-9-17-33(31)34)44(26-40-36)25-28-19-21-30(22-20-28)29-13-6-3-7-14-29/h2-22,26,32H,23-25H2,1H3,(H,41,42,43)/t32-/m0/s1.
What are the key properties of methyl (3S)-3-[[2-naphthalen-1-yloxy-9-[(4-phenylphenyl)methyl]purin-6-yl]amino]-4-phenylbutanoate?
methyl (3S)-3-[[2-naphthalen-1-yloxy-9-[(4-phenylphenyl)methyl]purin-6-yl]amino]-4-phenylbutanoate has a molecular weight of 619.73 g/mol, XLogP of 8.07, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[[2-naphthalen-1-yloxy-9-[(4-phenylphenyl)methyl]purin-6-yl]amino]-4-phenylbutanoate is sourced from PubChem (CID 122194297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).