N-[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]-2-phenylacetamide

C33H32F4N8O3 — CID 176591514

IUPACN-[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]-2-phenylacetamide
SMILESCOc1cc(F)c(-c2cc(Cn3cnc4c(NC(=O)Cc5ccccc5)ncnc43)c(N3CCC[C@](N)([C@H](O)C(F)F)C3)cn2)cc1F
InChIInChI=1S/C33H32F4N8O3/c1-48-26-13-22(34)21(12-23(26)35)24-11-20(25(14-39-24)44-9-5-8-33(38,16-44)29(47)30(36)37)15-45-18-42-28-31(40-17-41-32(28)45)43-27(46)10-19-6-3-2-4-7-19/h2-4,6-7,11-14,17-18,29-30,47H,5,8-10,15-16,38H2,1H3,(H,40,41,43,46)/t29-,33-/m1/s1
InChIKeyNGDQEBYVTHBFFF-CYTLCNBWSA-N
MW664.66 g/mol
LogP4.33
Rot. Bonds10

About N-[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]-2-phenylacetamide

N-[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]-2-phenylacetamide (PubChem CID 176591514) has the molecular formula C33H32F4N8O3 and a molecular weight of 664.66 g/mol. Its IUPAC name is N-[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]-2-phenylacetamide
PubChem CID176591514
Molecular FormulaC33H32F4N8O3
Molecular Weight664.66 g/mol
Exact Mass664.25
IUPAC NameN-[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]-2-phenylacetamide
SMILESCOc1cc(F)c(-c2cc(Cn3cnc4c(NC(=O)Cc5ccccc5)ncnc43)c(N3CCC[C@](N)([C@H](O)C(F)F)C3)cn2)cc1F
InChIInChI=1S/C33H32F4N8O3/c1-48-26-13-22(34)21(12-23(26)35)24-11-20(25(14-39-24)44-9-5-8-33(38,16-44)29(47)30(36)37)15-45-18-42-28-31(40-17-41-32(28)45)43-27(46)10-19-6-3-2-4-7-19/h2-4,6-7,11-14,17-18,29-30,47H,5,8-10,15-16,38H2,1H3,(H,40,41,43,46)/t29-,33-/m1/s1
InChIKeyNGDQEBYVTHBFFF-CYTLCNBWSA-N
XLogP4.33
TPSA144.31 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.66
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]-2-phenylacetamide with MolForge

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Related Compounds

[[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl N-benzylcarbamate
CID 176591557
[[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl cyclopropanecarboxylate
CID 176591462
(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
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
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-[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
(2S)-3-[[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]-4-methoxypiperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]propane-1,2-diol
CID 176722587
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
1-[[9-[[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]ethyl butan-2-yl carbonate
CID 176591529
(1S)-1-[(3R)-3-amino-1-[4-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)sulfonyl-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol
CID 176759138
(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
(1S)-1-[(3R)-3-amino-1-[6-(2,5-difluoro-4-methoxyphenyl)-4-(pyrazolo[3,4-b]pyrazin-1-ylmethyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol
CID 176734162

Frequently Asked Questions

What is the IUPAC name of N-[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]-2-phenylacetamide?
The IUPAC name of N-[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]-2-phenylacetamide (CID 176591514) is N-[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]-2-phenylacetamide.
What is the SMILES notation for N-[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]-2-phenylacetamide?
The canonical SMILES for N-[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]-2-phenylacetamide is COc1cc(F)c(-c2cc(Cn3cnc4c(NC(=O)Cc5ccccc5)ncnc43)c(N3CCC[C@](N)([C@H](O)C(F)F)C3)cn2)cc1F.
What is the InChIKey of N-[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]-2-phenylacetamide?
The InChIKey is NGDQEBYVTHBFFF-CYTLCNBWSA-N. The full InChI is InChI=1S/C33H32F4N8O3/c1-48-26-13-22(34)21(12-23(26)35)24-11-20(25(14-39-24)44-9-5-8-33(38,16-44)29(47)30(36)37)15-45-18-42-28-31(40-17-41-32(28)45)43-27(46)10-19-6-3-2-4-7-19/h2-4,6-7,11-14,17-18,29-30,47H,5,8-10,15-16,38H2,1H3,(H,40,41,43,46)/t29-,33-/m1/s1.
What are the key properties of N-[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]-2-phenylacetamide?
N-[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]-2-phenylacetamide has a molecular weight of 664.66 g/mol, XLogP of 4.33, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]-2-phenylacetamide is sourced from PubChem (CID 176591514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).