(1R)-1-[(3R)-3-amino-1-[4-[[6-[bis(4-chlorophenoxy)phosphorylamino]purin-9-yl]methyl]-6-(6-fluoro-5-methoxy-2-pyridinyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol

C36H33Cl2F3N9O5P — CID 176591535

IUPAC(1R)-1-[(3R)-3-amino-1-[4-[[6-[bis(4-chlorophenoxy)phosphorylamino]purin-9-yl]methyl]-6-(6-fluoro-5-methoxy-2-pyridinyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol
SMILESCOc1ccc(-c2cc(Cn3cnc4c(NP(=O)(Oc5ccc(Cl)cc5)Oc5ccc(Cl)cc5)ncnc43)c(N3CCC[C@](N)([C@@H](O)C(F)F)C3)cn2)nc1F
InChIInChI=1S/C36H33Cl2F3N9O5P/c1-53-29-12-11-26(47-33(29)41)27-15-21(28(16-43-27)49-14-2-13-36(42,18-49)31(51)32(39)40)17-50-20-46-30-34(44-19-45-35(30)50)48-56(52,54-24-7-3-22(37)4-8-24)55-25-9-5-23(38)6-10-25/h3-12,15-16,19-20,31-32,51H,2,13-14,17-18,42H2,1H3,(H,44,45,48,52)/t31-,36+/m0/s1
InChIKeyDRHVXOBAUCHHAG-SVXHESJVSA-N
MW830.59 g/mol
LogP7.39
Rot. Bonds13

About (1R)-1-[(3R)-3-amino-1-[4-[[6-[bis(4-chlorophenoxy)phosphorylamino]purin-9-yl]methyl]-6-(6-fluoro-5-methoxy-2-pyridinyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol

(1R)-1-[(3R)-3-amino-1-[4-[[6-[bis(4-chlorophenoxy)phosphorylamino]purin-9-yl]methyl]-6-(6-fluoro-5-methoxy-2-pyridinyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol (PubChem CID 176591535) has the molecular formula C36H33Cl2F3N9O5P and a molecular weight of 830.59 g/mol. Its IUPAC name is (1R)-1-[(3R)-3-amino-1-[4-[[6-[bis(4-chlorophenoxy)phosphorylamino]purin-9-yl]methyl]-6-(6-fluoro-5-methoxy-2-pyridinyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol.

Molecular Properties

Compound Name(1R)-1-[(3R)-3-amino-1-[4-[[6-[bis(4-chlorophenoxy)phosphorylamino]purin-9-yl]methyl]-6-(6-fluoro-5-methoxy-2-pyridinyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol
PubChem CID176591535
Molecular FormulaC36H33Cl2F3N9O5P
Molecular Weight830.59 g/mol
Exact Mass829.17
IUPAC Name(1R)-1-[(3R)-3-amino-1-[4-[[6-[bis(4-chlorophenoxy)phosphorylamino]purin-9-yl]methyl]-6-(6-fluoro-5-methoxy-2-pyridinyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol
SMILESCOc1ccc(-c2cc(Cn3cnc4c(NP(=O)(Oc5ccc(Cl)cc5)Oc5ccc(Cl)cc5)ncnc43)c(N3CCC[C@](N)([C@@H](O)C(F)F)C3)cn2)nc1F
InChIInChI=1S/C36H33Cl2F3N9O5P/c1-53-29-12-11-26(47-33(29)41)27-15-21(28(16-43-27)49-14-2-13-36(42,18-49)31(51)32(39)40)17-50-20-46-30-34(44-19-45-35(30)50)48-56(52,54-24-7-3-22(37)4-8-24)55-25-9-5-23(38)6-10-25/h3-12,15-16,19-20,31-32,51H,2,13-14,17-18,42H2,1H3,(H,44,45,48,52)/t31-,36+/m0/s1
InChIKeyDRHVXOBAUCHHAG-SVXHESJVSA-N
XLogP7.39
TPSA175.66 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.59
LogP ≤ 57.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(3R)-3-amino-1-[4-[[6-[bis(4-chlorophenoxy)phosphorylamino]purin-9-yl]methyl]-6-(6-fluoro-5-methoxy-2-pyridinyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol?
The IUPAC name of (1R)-1-[(3R)-3-amino-1-[4-[[6-[bis(4-chlorophenoxy)phosphorylamino]purin-9-yl]methyl]-6-(6-fluoro-5-methoxy-2-pyridinyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol (CID 176591535) is (1R)-1-[(3R)-3-amino-1-[4-[[6-[bis(4-chlorophenoxy)phosphorylamino]purin-9-yl]methyl]-6-(6-fluoro-5-methoxy-2-pyridinyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol.
What is the SMILES notation for (1R)-1-[(3R)-3-amino-1-[4-[[6-[bis(4-chlorophenoxy)phosphorylamino]purin-9-yl]methyl]-6-(6-fluoro-5-methoxy-2-pyridinyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol?
The canonical SMILES for (1R)-1-[(3R)-3-amino-1-[4-[[6-[bis(4-chlorophenoxy)phosphorylamino]purin-9-yl]methyl]-6-(6-fluoro-5-methoxy-2-pyridinyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol is COc1ccc(-c2cc(Cn3cnc4c(NP(=O)(Oc5ccc(Cl)cc5)Oc5ccc(Cl)cc5)ncnc43)c(N3CCC[C@](N)([C@@H](O)C(F)F)C3)cn2)nc1F.
What is the InChIKey of (1R)-1-[(3R)-3-amino-1-[4-[[6-[bis(4-chlorophenoxy)phosphorylamino]purin-9-yl]methyl]-6-(6-fluoro-5-methoxy-2-pyridinyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol?
The InChIKey is DRHVXOBAUCHHAG-SVXHESJVSA-N. The full InChI is InChI=1S/C36H33Cl2F3N9O5P/c1-53-29-12-11-26(47-33(29)41)27-15-21(28(16-43-27)49-14-2-13-36(42,18-49)31(51)32(39)40)17-50-20-46-30-34(44-19-45-35(30)50)48-56(52,54-24-7-3-22(37)4-8-24)55-25-9-5-23(38)6-10-25/h3-12,15-16,19-20,31-32,51H,2,13-14,17-18,42H2,1H3,(H,44,45,48,52)/t31-,36+/m0/s1.
What are the key properties of (1R)-1-[(3R)-3-amino-1-[4-[[6-[bis(4-chlorophenoxy)phosphorylamino]purin-9-yl]methyl]-6-(6-fluoro-5-methoxy-2-pyridinyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol?
(1R)-1-[(3R)-3-amino-1-[4-[[6-[bis(4-chlorophenoxy)phosphorylamino]purin-9-yl]methyl]-6-(6-fluoro-5-methoxy-2-pyridinyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol has a molecular weight of 830.59 g/mol, XLogP of 7.39, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(3R)-3-amino-1-[4-[[6-[bis(4-chlorophenoxy)phosphorylamino]purin-9-yl]methyl]-6-(6-fluoro-5-methoxy-2-pyridinyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol is sourced from PubChem (CID 176591535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).