[6-[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluoro-3-pyridinyl] bis(4-chlorophenyl) phosphate

C35H31Cl2F3N9O5P — CID 176591676

IUPAC[6-[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluoro-3-pyridinyl] bis(4-chlorophenyl) phosphate
SMILESNc1ncnc2c1ncn2Cc1cc(-c2ccc(OP(=O)(Oc3ccc(Cl)cc3)Oc3ccc(Cl)cc3)c(F)n2)ncc1N1CCC[C@](N)([C@@H](O)C(F)F)C1
InChIInChI=1S/C35H31Cl2F3N9O5P/c36-21-2-6-23(7-3-21)52-55(51,53-24-8-4-22(37)5-9-24)54-28-11-10-25(47-32(28)40)26-14-20(16-49-19-46-29-33(41)44-18-45-34(29)49)27(15-43-26)48-13-1-12-35(42,17-48)30(50)31(38)39/h2-11,14-15,18-19,30-31,50H,1,12-13,16-17,42H2,(H2,41,44,45)/t30-,35+/m0/s1
InChIKeyMSCMDJVETMSURZ-LWQYYNMXSA-N
MW816.56 g/mol
LogP6.93
Rot. Bonds12

About [6-[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluoro-3-pyridinyl] bis(4-chlorophenyl) phosphate

[6-[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluoro-3-pyridinyl] bis(4-chlorophenyl) phosphate (PubChem CID 176591676) has the molecular formula C35H31Cl2F3N9O5P and a molecular weight of 816.56 g/mol. Its IUPAC name is [6-[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluoro-3-pyridinyl] bis(4-chlorophenyl) phosphate.

Molecular Properties

Compound Name[6-[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluoro-3-pyridinyl] bis(4-chlorophenyl) phosphate
PubChem CID176591676
Molecular FormulaC35H31Cl2F3N9O5P
Molecular Weight816.56 g/mol
Exact Mass815.15
IUPAC Name[6-[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluoro-3-pyridinyl] bis(4-chlorophenyl) phosphate
SMILESNc1ncnc2c1ncn2Cc1cc(-c2ccc(OP(=O)(Oc3ccc(Cl)cc3)Oc3ccc(Cl)cc3)c(F)n2)ncc1N1CCC[C@](N)([C@@H](O)C(F)F)C1
InChIInChI=1S/C35H31Cl2F3N9O5P/c36-21-2-6-23(7-3-21)52-55(51,53-24-8-4-22(37)5-9-24)54-28-11-10-25(47-32(28)40)26-14-20(16-49-19-46-29-33(41)44-18-45-34(29)49)27(15-43-26)48-13-1-12-35(42,17-48)30(50)31(38)39/h2-11,14-15,18-19,30-31,50H,1,12-13,16-17,42H2,(H2,41,44,45)/t30-,35+/m0/s1
InChIKeyMSCMDJVETMSURZ-LWQYYNMXSA-N
XLogP6.93
TPSA189.65 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.56
LogP ≤ 56.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [6-[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluoro-3-pyridinyl] bis(4-chlorophenyl) phosphate with MolForge

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Related Compounds

[6-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluoro-3-pyridinyl]oxymethyl cyclopentyl carbonate
CID 176591597
[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenyl] dipropan-2-yl phosphate
CID 176591655
(1R)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(5-fluoro-2-pyridinyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol
CID 164850545
[4-[5-[(3S)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenyl] methyl carbonate
CID 176591402
(1S)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-[4-[di(propan-2-yloxy)phosphorylmethoxy]-2,5-difluorophenyl]-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol
CID 176591615
1-[4-[5-[(3S)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]ethyl (4-methylphenyl) carbonate
CID 176591538
(1S)-1-[(3R)-3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol
CID 170601042
1-[(3R)-3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-4-(2,5-difluoro-4-methoxyphenyl)phenyl]piperidin-3-yl]-2,2-difluoroethanol
CID 170347847
(1S)-1-[(3R)-3-amino-1-[6-(2,5-difluoro-4-methoxyphenyl)-4-[[6-[di(propan-2-yloxy)phosphorylmethylamino]purin-9-yl]methyl]-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol
CID 176591617
5-[2-[2-[2-[2-[[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 176766593
9-[[5-[(3R)-3-amino-3-methylpiperidin-1-yl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine
CID 167180587
icosyl (2S)-2-[[4-[5-[(3S)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]carbonylamino]-3-phenylpropanoate
CID 176591602

Frequently Asked Questions

What is the IUPAC name of [6-[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluoro-3-pyridinyl] bis(4-chlorophenyl) phosphate?
The IUPAC name of [6-[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluoro-3-pyridinyl] bis(4-chlorophenyl) phosphate (CID 176591676) is [6-[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluoro-3-pyridinyl] bis(4-chlorophenyl) phosphate.
What is the SMILES notation for [6-[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluoro-3-pyridinyl] bis(4-chlorophenyl) phosphate?
The canonical SMILES for [6-[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluoro-3-pyridinyl] bis(4-chlorophenyl) phosphate is Nc1ncnc2c1ncn2Cc1cc(-c2ccc(OP(=O)(Oc3ccc(Cl)cc3)Oc3ccc(Cl)cc3)c(F)n2)ncc1N1CCC[C@](N)([C@@H](O)C(F)F)C1.
What is the InChIKey of [6-[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluoro-3-pyridinyl] bis(4-chlorophenyl) phosphate?
The InChIKey is MSCMDJVETMSURZ-LWQYYNMXSA-N. The full InChI is InChI=1S/C35H31Cl2F3N9O5P/c36-21-2-6-23(7-3-21)52-55(51,53-24-8-4-22(37)5-9-24)54-28-11-10-25(47-32(28)40)26-14-20(16-49-19-46-29-33(41)44-18-45-34(29)49)27(15-43-26)48-13-1-12-35(42,17-48)30(50)31(38)39/h2-11,14-15,18-19,30-31,50H,1,12-13,16-17,42H2,(H2,41,44,45)/t30-,35+/m0/s1.
What are the key properties of [6-[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluoro-3-pyridinyl] bis(4-chlorophenyl) phosphate?
[6-[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluoro-3-pyridinyl] bis(4-chlorophenyl) phosphate has a molecular weight of 816.56 g/mol, XLogP of 6.93, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluoro-3-pyridinyl] bis(4-chlorophenyl) phosphate is sourced from PubChem (CID 176591676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).