N-[9-[(2R,6S)-6-[[chloro-[4-[(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]purin-6-yl]benzamide

C43H41ClF3N8O5P — CID 87107125

IUPACN-[9-[(2R,6S)-6-[[chloro-[4-[(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]purin-6-yl]benzamide
SMILESO=C(Nc1ncnc2c1ncn2[C@H]1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@@H](COP(=O)(Cl)N2CCC(NC(=O)C(F)(F)F)CC2)O1)c1ccccc1
InChIInChI=1S/C43H41ClF3N8O5P/c44-61(58,54-23-21-34(22-24-54)51-41(57)43(45,46)47)59-27-35-25-53(42(31-15-7-2-8-16-31,32-17-9-3-10-18-32)33-19-11-4-12-20-33)26-36(60-35)55-29-50-37-38(48-28-49-39(37)55)52-40(56)30-13-5-1-6-14-30/h1-20,28-29,34-36H,21-27H2,(H,51,57)(H,48,49,52,56)/t35-,36+,61?/m0/s1
InChIKeyGDLGEQJPRZLIKJ-BWHYLFCFSA-N
MW873.27 g/mol
LogP7.78
Rot. Bonds12

About N-[9-[(2R,6S)-6-[[chloro-[4-[(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]purin-6-yl]benzamide

N-[9-[(2R,6S)-6-[[chloro-[4-[(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]purin-6-yl]benzamide (PubChem CID 87107125) has the molecular formula C43H41ClF3N8O5P and a molecular weight of 873.27 g/mol. Its IUPAC name is N-[9-[(2R,6S)-6-[[chloro-[4-[(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(2R,6S)-6-[[chloro-[4-[(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]purin-6-yl]benzamide
PubChem CID87107125
Molecular FormulaC43H41ClF3N8O5P
Molecular Weight873.27 g/mol
Exact Mass872.26
IUPAC NameN-[9-[(2R,6S)-6-[[chloro-[4-[(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]purin-6-yl]benzamide
SMILESO=C(Nc1ncnc2c1ncn2[C@H]1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@@H](COP(=O)(Cl)N2CCC(NC(=O)C(F)(F)F)CC2)O1)c1ccccc1
InChIInChI=1S/C43H41ClF3N8O5P/c44-61(58,54-23-21-34(22-24-54)51-41(57)43(45,46)47)59-27-35-25-53(42(31-15-7-2-8-16-31,32-17-9-3-10-18-32)33-19-11-4-12-20-33)26-36(60-35)55-29-50-37-38(48-28-49-39(37)55)52-40(56)30-13-5-1-6-14-30/h1-20,28-29,34-36H,21-27H2,(H,51,57)(H,48,49,52,56)/t35-,36+,61?/m0/s1
InChIKeyGDLGEQJPRZLIKJ-BWHYLFCFSA-N
XLogP7.78
TPSA143.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.27
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,6S)-6-[[chloro-[4-[(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(2R,6S)-6-[[chloro-[4-[(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]purin-6-yl]benzamide (CID 87107125) is N-[9-[(2R,6S)-6-[[chloro-[4-[(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(2R,6S)-6-[[chloro-[4-[(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(2R,6S)-6-[[chloro-[4-[(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]purin-6-yl]benzamide is O=C(Nc1ncnc2c1ncn2[C@H]1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@@H](COP(=O)(Cl)N2CCC(NC(=O)C(F)(F)F)CC2)O1)c1ccccc1.
What is the InChIKey of N-[9-[(2R,6S)-6-[[chloro-[4-[(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]purin-6-yl]benzamide?
The InChIKey is GDLGEQJPRZLIKJ-BWHYLFCFSA-N. The full InChI is InChI=1S/C43H41ClF3N8O5P/c44-61(58,54-23-21-34(22-24-54)51-41(57)43(45,46)47)59-27-35-25-53(42(31-15-7-2-8-16-31,32-17-9-3-10-18-32)33-19-11-4-12-20-33)26-36(60-35)55-29-50-37-38(48-28-49-39(37)55)52-40(56)30-13-5-1-6-14-30/h1-20,28-29,34-36H,21-27H2,(H,51,57)(H,48,49,52,56)/t35-,36+,61?/m0/s1.
What are the key properties of N-[9-[(2R,6S)-6-[[chloro-[4-[(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]purin-6-yl]benzamide?
N-[9-[(2R,6S)-6-[[chloro-[4-[(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]purin-6-yl]benzamide has a molecular weight of 873.27 g/mol, XLogP of 7.78, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,6S)-6-[[chloro-[4-[(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 87107125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).