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

C32H38F4N8O5 — CID 176591529

IUPAC1-[[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
SMILESCCC(C)OC(=O)OC(C)Nc1ncnc2c1ncn2Cc1cc(-c2cc(F)c(OC)c(F)c2)ncc1N1CCC[C@](N)([C@@H](O)C(F)F)C1
InChIInChI=1S/C32H38F4N8O5/c1-5-17(2)48-31(46)49-18(3)42-29-25-30(40-15-39-29)44(16-41-25)13-20-11-23(19-9-21(33)26(47-4)22(34)10-19)38-12-24(20)43-8-6-7-32(37,14-43)27(45)28(35)36/h9-12,15-18,27-28,45H,5-8,13-14,37H2,1-4H3,(H,39,40,42)/t17?,18?,27-,32+/m0/s1
InChIKeyVPKDGPSBFVAQLR-NXJXSTDOSA-N
MW690.70 g/mol
LogP4.86
Rot. Bonds12

About 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

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 (PubChem CID 176591529) has the molecular formula C32H38F4N8O5 and a molecular weight of 690.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[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
PubChem CID176591529
Molecular FormulaC32H38F4N8O5
Molecular Weight690.70 g/mol
Exact Mass690.29
IUPAC Name1-[[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
SMILESCCC(C)OC(=O)OC(C)Nc1ncnc2c1ncn2Cc1cc(-c2cc(F)c(OC)c(F)c2)ncc1N1CCC[C@](N)([C@@H](O)C(F)F)C1
InChIInChI=1S/C32H38F4N8O5/c1-5-17(2)48-31(46)49-18(3)42-29-25-30(40-15-39-29)44(16-41-25)13-20-11-23(19-9-21(33)26(47-4)22(34)10-19)38-12-24(20)43-8-6-7-32(37,14-43)27(45)28(35)36/h9-12,15-18,27-28,45H,5-8,13-14,37H2,1-4H3,(H,39,40,42)/t17?,18?,27-,32+/m0/s1
InChIKeyVPKDGPSBFVAQLR-NXJXSTDOSA-N
XLogP4.86
TPSA162.77 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.70
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

9-[[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]-N-(1-ethoxyethyl)purin-6-amine
CID 176591618
[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
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
[[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
(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
[[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
(1S)-1-[(3R)-3-amino-1-[4-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)sulfonyl-6-(3,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol
CID 176759123
[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
[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
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-[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)OC(=O)OC(C)Nc1ncnc2c1ncn2Cc1cc(-c2cc(F)c(OC)c(F)c2)ncc1N1CCC[C@](N)([C@@H](O)C(F)F)C1.
What is the InChIKey of 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?
The InChIKey is VPKDGPSBFVAQLR-NXJXSTDOSA-N. The full InChI is InChI=1S/C32H38F4N8O5/c1-5-17(2)48-31(46)49-18(3)42-29-25-30(40-15-39-29)44(16-41-25)13-20-11-23(19-9-21(33)26(47-4)22(34)10-19)38-12-24(20)43-8-6-7-32(37,14-43)27(45)28(35)36/h9-12,15-18,27-28,45H,5-8,13-14,37H2,1-4H3,(H,39,40,42)/t17?,18?,27-,32+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 690.70 g/mol, XLogP of 4.86, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176591529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).