(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

C32H41F4N8O5P — CID 176591617

IUPAC(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
SMILESCOc1cc(F)c(-c2cc(Cn3cnc4c(NCP(=O)(OC(C)C)OC(C)C)ncnc43)c(N3CCC[C@](N)([C@H](O)C(F)F)C3)cn2)cc1F
InChIInChI=1S/C32H41F4N8O5P/c1-18(2)48-50(46,49-19(3)4)17-42-30-27-31(40-15-39-30)44(16-41-27)13-20-9-24(21-10-23(34)26(47-5)11-22(21)33)38-12-25(20)43-8-6-7-32(37,14-43)28(45)29(35)36/h9-12,15-16,18-19,28-29,45H,6-8,13-14,17,37H2,1-5H3,(H,39,40,42)/t28-,32-/m1/s1
InChIKeyDIUCVTNBBJSURT-AKGWNBJDSA-N
MW724.70 g/mol
LogP5.56
Rot. Bonds14

About (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

(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 (PubChem CID 176591617) has the molecular formula C32H41F4N8O5P and a molecular weight of 724.70 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID176591617
Molecular FormulaC32H41F4N8O5P
Molecular Weight724.70 g/mol
Exact Mass724.29
IUPAC Name(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
SMILESCOc1cc(F)c(-c2cc(Cn3cnc4c(NCP(=O)(OC(C)C)OC(C)C)ncnc43)c(N3CCC[C@](N)([C@H](O)C(F)F)C3)cn2)cc1F
InChIInChI=1S/C32H41F4N8O5P/c1-18(2)48-50(46,49-19(3)4)17-42-30-27-31(40-15-39-30)44(16-41-27)13-20-9-24(21-10-23(34)26(47-5)11-22(21)33)38-12-25(20)43-8-6-7-32(37,14-43)28(45)29(35)36/h9-12,15-16,18-19,28-29,45H,6-8,13-14,17,37H2,1-5H3,(H,39,40,42)/t28-,32-/m1/s1
InChIKeyDIUCVTNBBJSURT-AKGWNBJDSA-N
XLogP5.56
TPSA162.77 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500724.70
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(F)c(-c2cc(Cn3cnc4c(NCP(=O)(OC(C)C)OC(C)C)ncnc43)c(N3CCC[C@](N)([C@H](O)C(F)F)C3)cn2)cc1F.
What is the InChIKey of (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?
The InChIKey is DIUCVTNBBJSURT-AKGWNBJDSA-N. The full InChI is InChI=1S/C32H41F4N8O5P/c1-18(2)48-50(46,49-19(3)4)17-42-30-27-31(40-15-39-30)44(16-41-27)13-20-9-24(21-10-23(34)26(47-5)11-22(21)33)38-12-25(20)43-8-6-7-32(37,14-43)28(45)29(35)36/h9-12,15-16,18-19,28-29,45H,6-8,13-14,17,37H2,1-5H3,(H,39,40,42)/t28-,32-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 724.70 g/mol, XLogP of 5.56, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 176591617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).