methyl N-[(2S)-1-[2-[2-[(2R,6S)-6-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C36H39N7O4S — CID 118362958

About methyl N-[(2S)-1-[2-[2-[(2R,6S)-6-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

methyl N-[(2S)-1-[2-[2-[(2R,6S)-6-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 118362958) has the molecular formula C36H39N7O4S and a molecular weight of 665.82 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[2-[(2R,6S)-6-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[2-[2-[(2R,6S)-6-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
• PubChem CID: 118362958
• Molecular Formula: C36H39N7O4S
• Molecular Weight: 665.82 g/mol
• Exact Mass: 665.28
• IUPAC Name: methyl N-[(2S)-1-[2-[2-[(2R,6S)-6-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CNC[C@@H](CSc2ncnc3c2cnn3C)O1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C36H39N7O4S/c1-43-33-29(21-40-43)35(39-23-38-33)48-22-28-20-37-19-27(47-28)18-17-24-11-9-10-16-30(24)41-34(44)32(42-36(45)46-2)31(25-12-5-3-6-13-25)26-14-7-4-8-15-26/h3-16,21,23,27-28,31-32,37H,17-20,22H2,1-2H3,(H,41,44)(H,42,45)/t27-,28+,32+/m1/s1
• InChIKey: YVEOGKALJBVLBJ-CPEGRYNBSA-N
• XLogP: 4.94
• TPSA: 132.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.82
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[2-[2-[(2R,6S)-6-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[2-[2-[(2R,6S)-6-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 118362958) is methyl N-[(2S)-1-[2-[2-[(2R,6S)-6-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[2-[2-[(2R,6S)-6-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[2-[2-[(2R,6S)-6-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is COC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CNC[C@@H](CSc2ncnc3c2cnn3C)O1)C(c1ccccc1)c1ccccc1.

What is the InChIKey of methyl N-[(2S)-1-[2-[2-[(2R,6S)-6-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The InChIKey is YVEOGKALJBVLBJ-CPEGRYNBSA-N. The full InChI is InChI=1S/C36H39N7O4S/c1-43-33-29(21-40-43)35(39-23-38-33)48-22-28-20-37-19-27(47-28)18-17-24-11-9-10-16-30(24)41-34(44)32(42-36(45)46-2)31(25-12-5-3-6-13-25)26-14-7-4-8-15-26/h3-16,21,23,27-28,31-32,37H,17-20,22H2,1-2H3,(H,41,44)(H,42,45)/t27-,28+,32+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[2-[2-[(2R,6S)-6-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

methyl N-[(2S)-1-[2-[2-[(2R,6S)-6-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 665.82 g/mol, XLogP of 4.94, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[2-[2-[(2R,6S)-6-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 118362958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).