methyl N-[1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-[(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)methyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate

C37H39N7O5 — CID 90076189

IUPACmethyl N-[1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-[(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)methyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](CNC(=O)c2cc3ncccn3n2)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H39N7O5/c1-48-37(47)42-34(33(26-12-4-2-5-13-26)27-14-6-3-7-15-27)36(46)41-30-16-9-8-11-25(30)17-18-29-23-39-28(24-49-29)22-40-35(45)31-21-32-38-19-10-20-44(32)43-31/h2-16,19-21,28-29,33-34,39H,17-18,22-24H2,1H3,(H,40,45)(H,41,46)(H,42,47)/t28-,29-,34?/m1/s1
InChIKeyFGVJEYRVMITVML-QJLWXQDUSA-N
MW661.76 g/mol
LogP3.94
Rot. Bonds12

About methyl N-[1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-[(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)methyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate

methyl N-[1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-[(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)methyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate (PubChem CID 90076189) has the molecular formula C37H39N7O5 and a molecular weight of 661.76 g/mol. Its IUPAC name is methyl N-[1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-[(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)methyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-[(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)methyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate
PubChem CID90076189
Molecular FormulaC37H39N7O5
Molecular Weight661.76 g/mol
Exact Mass661.30
IUPAC Namemethyl N-[1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-[(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)methyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](CNC(=O)c2cc3ncccn3n2)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H39N7O5/c1-48-37(47)42-34(33(26-12-4-2-5-13-26)27-14-6-3-7-15-27)36(46)41-30-16-9-8-11-25(30)17-18-29-23-39-28(24-49-29)22-40-35(45)31-21-32-38-19-10-20-44(32)43-31/h2-16,19-21,28-29,33-34,39H,17-18,22-24H2,1H3,(H,40,45)(H,41,46)(H,42,47)/t28-,29-,34?/m1/s1
InChIKeyFGVJEYRVMITVML-QJLWXQDUSA-N
XLogP3.94
TPSA147.98 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.76
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl N-[1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-[(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)methyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-[(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)methyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate?
The IUPAC name of methyl N-[1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-[(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)methyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate (CID 90076189) is methyl N-[1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-[(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)methyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-[(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)methyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-[(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)methyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate is COC(=O)NC(C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](CNC(=O)c2cc3ncccn3n2)CO1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl N-[1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-[(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)methyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate?
The InChIKey is FGVJEYRVMITVML-QJLWXQDUSA-N. The full InChI is InChI=1S/C37H39N7O5/c1-48-37(47)42-34(33(26-12-4-2-5-13-26)27-14-6-3-7-15-27)36(46)41-30-16-9-8-11-25(30)17-18-29-23-39-28(24-49-29)22-40-35(45)31-21-32-38-19-10-20-44(32)43-31/h2-16,19-21,28-29,33-34,39H,17-18,22-24H2,1H3,(H,40,45)(H,41,46)(H,42,47)/t28-,29-,34?/m1/s1.
What are the key properties of methyl N-[1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-[(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)methyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate?
methyl N-[1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-[(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)methyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate has a molecular weight of 661.76 g/mol, XLogP of 3.94, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-[(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)methyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate is sourced from PubChem (CID 90076189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).