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

C36H40N8O4S — CID 122638841

IUPACmethyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanylmethyl]-5-methylmorpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](C)[C@@H](CSc2nc(N)c3cn[nH]c3n2)O1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H40N8O4S/c1-22-29(21-49-35-42-32(37)27-20-39-44-33(27)43-35)48-26(19-38-22)18-17-23-11-9-10-16-28(23)40-34(45)31(41-36(46)47-2)30(24-12-5-3-6-13-24)25-14-7-4-8-15-25/h3-16,20,22,26,29-31,38H,17-19,21H2,1-2H3,(H,40,45)(H,41,46)(H3,37,39,42,43,44)/t22-,26-,29-,31+/m1/s1
InChIKeyZXFJRLQPCGMMIS-GVSVSDBCSA-N
MW680.84 g/mol
LogP4.90
Rot. Bonds12

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

methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanylmethyl]-5-methylmorpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 122638841) has the molecular formula C36H40N8O4S and a molecular weight of 680.84 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanylmethyl]-5-methylmorpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanylmethyl]-5-methylmorpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
PubChem CID122638841
Molecular FormulaC36H40N8O4S
Molecular Weight680.84 g/mol
Exact Mass680.29
IUPAC Namemethyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanylmethyl]-5-methylmorpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](C)[C@@H](CSc2nc(N)c3cn[nH]c3n2)O1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H40N8O4S/c1-22-29(21-49-35-42-32(37)27-20-39-44-33(27)43-35)48-26(19-38-22)18-17-23-11-9-10-16-28(23)40-34(45)31(41-36(46)47-2)30(24-12-5-3-6-13-24)25-14-7-4-8-15-25/h3-16,20,22,26,29-31,38H,17-19,21H2,1-2H3,(H,40,45)(H,41,46)(H3,37,39,42,43,44)/t22-,26-,29-,31+/m1/s1
InChIKeyZXFJRLQPCGMMIS-GVSVSDBCSA-N
XLogP4.90
TPSA169.17 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.84
LogP ≤ 54.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanylmethyl]-5-methylmorpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate with MolForge

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Related Compounds

CID 86578266
CID 86578266
CID 118187936
CID 118187936
CID 122638861
CID 122638861
CID 122638873
CID 122638873
CID 20597534
CID 20597534
CID 90076189
CID 90076189
CID 118362958
CID 118362958
CID 122638921
CID 122638921
CID 123159606
CID 123159606
CID 123486162
CID 123486162
CID 123606055
CID 123606055
CID 123627863
CID 123627863

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanylmethyl]-5-methylmorpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanylmethyl]-5-methylmorpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 122638841) is methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanylmethyl]-5-methylmorpholin-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,5R,6S)-6-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanylmethyl]-5-methylmorpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanylmethyl]-5-methylmorpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is COC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](C)[C@@H](CSc2nc(N)c3cn[nH]c3n2)O1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanylmethyl]-5-methylmorpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The InChIKey is ZXFJRLQPCGMMIS-GVSVSDBCSA-N. The full InChI is InChI=1S/C36H40N8O4S/c1-22-29(21-49-35-42-32(37)27-20-39-44-33(27)43-35)48-26(19-38-22)18-17-23-11-9-10-16-28(23)40-34(45)31(41-36(46)47-2)30(24-12-5-3-6-13-24)25-14-7-4-8-15-25/h3-16,20,22,26,29-31,38H,17-19,21H2,1-2H3,(H,40,45)(H,41,46)(H3,37,39,42,43,44)/t22-,26-,29-,31+/m1/s1.
What are the key properties of methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanylmethyl]-5-methylmorpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanylmethyl]-5-methylmorpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 680.84 g/mol, XLogP of 4.90, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanylmethyl]-5-methylmorpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 122638841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).