(1S)-1-[(3R)-3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-5-(2,5-difluoro-4-methoxyphenyl)-4-fluoro-1-methylpyrrol-3-yl]piperidin-3-yl]-2,2-difluoroethanol

C25H27F5N8O2 — CID 170601197

IUPAC(1S)-1-[(3R)-3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-5-(2,5-difluoro-4-methoxyphenyl)-4-fluoro-1-methylpyrrol-3-yl]piperidin-3-yl]-2,2-difluoroethanol
SMILESCOc1cc(F)c(-c2c(F)c(N3CCC[C@](N)([C@H](O)C(F)F)C3)c(Cn3cnc4c(N)ncnc43)n2C)cc1F
InChIInChI=1S/C25H27F5N8O2/c1-36-15(8-38-11-35-18-23(31)33-10-34-24(18)38)20(37-5-3-4-25(32,9-37)21(39)22(29)30)17(28)19(36)12-6-14(27)16(40-2)7-13(12)26/h6-7,10-11,21-22,39H,3-5,8-9,32H2,1-2H3,(H2,31,33,34)/t21-,25-/m1/s1
InChIKeyGJXYMJKNPCYJGA-PXDATVDWSA-N
MW566.54 g/mol
LogP2.81
Rot. Bonds7

About (1S)-1-[(3R)-3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-5-(2,5-difluoro-4-methoxyphenyl)-4-fluoro-1-methylpyrrol-3-yl]piperidin-3-yl]-2,2-difluoroethanol

(1S)-1-[(3R)-3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-5-(2,5-difluoro-4-methoxyphenyl)-4-fluoro-1-methylpyrrol-3-yl]piperidin-3-yl]-2,2-difluoroethanol (PubChem CID 170601197) has the molecular formula C25H27F5N8O2 and a molecular weight of 566.54 g/mol. Its IUPAC name is (1S)-1-[(3R)-3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-5-(2,5-difluoro-4-methoxyphenyl)-4-fluoro-1-methylpyrrol-3-yl]piperidin-3-yl]-2,2-difluoroethanol.

Molecular Properties

Compound Name(1S)-1-[(3R)-3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-5-(2,5-difluoro-4-methoxyphenyl)-4-fluoro-1-methylpyrrol-3-yl]piperidin-3-yl]-2,2-difluoroethanol
PubChem CID170601197
Molecular FormulaC25H27F5N8O2
Molecular Weight566.54 g/mol
Exact Mass566.22
IUPAC Name(1S)-1-[(3R)-3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-5-(2,5-difluoro-4-methoxyphenyl)-4-fluoro-1-methylpyrrol-3-yl]piperidin-3-yl]-2,2-difluoroethanol
SMILESCOc1cc(F)c(-c2c(F)c(N3CCC[C@](N)([C@H](O)C(F)F)C3)c(Cn3cnc4c(N)ncnc43)n2C)cc1F
InChIInChI=1S/C25H27F5N8O2/c1-36-15(8-38-11-35-18-23(31)33-10-34-24(18)38)20(37-5-3-4-25(32,9-37)21(39)22(29)30)17(28)19(36)12-6-14(27)16(40-2)7-13(12)26/h6-7,10-11,21-22,39H,3-5,8-9,32H2,1-2H3,(H2,31,33,34)/t21-,25-/m1/s1
InChIKeyGJXYMJKNPCYJGA-PXDATVDWSA-N
XLogP2.81
TPSA133.27 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.54
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

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-[5-[(6-aminopurin-9-yl)methyl]-2-(2,5-difluoro-4-methoxyphenyl)-1H-imidazol-4-yl]piperidin-3-yl]-2,2-difluoroethanol
CID 170601130
(1S)-1-[(3S)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-2-(2,5-difluoro-4-methoxyphenyl)-1,3-thiazol-5-yl]piperidin-3-yl]-2,2-difluoroethanol
CID 176801984
(1S)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-2-(2,5-difluoro-4-methoxyphenyl)-1,3-thiazol-5-yl]piperidin-3-yl]-2,2-difluoroethanol
CID 170423892
[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-[2-[1-(6-aminopurin-9-yl)cyclopropyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol
CID 170601091
[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
(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
(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
9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-3-methylimidazol-4-yl]methyl]purin-6-amine
CID 170601133
(1S)-1-[(3R)-3-amino-1-[3-[(6-aminopurin-9-yl)methyl]-5-(2,5-difluoro-4-methoxyphenyl)-2-pyridinyl]-4-fluoropiperidin-3-yl]-2,2-difluoroethanol
CID 170601109
(1S)-1-[(3R)-3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-6-(6-fluoro-1-methylindazol-5-yl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol
CID 170601115

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3R)-3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-5-(2,5-difluoro-4-methoxyphenyl)-4-fluoro-1-methylpyrrol-3-yl]piperidin-3-yl]-2,2-difluoroethanol?
The IUPAC name of (1S)-1-[(3R)-3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-5-(2,5-difluoro-4-methoxyphenyl)-4-fluoro-1-methylpyrrol-3-yl]piperidin-3-yl]-2,2-difluoroethanol (CID 170601197) is (1S)-1-[(3R)-3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-5-(2,5-difluoro-4-methoxyphenyl)-4-fluoro-1-methylpyrrol-3-yl]piperidin-3-yl]-2,2-difluoroethanol.
What is the SMILES notation for (1S)-1-[(3R)-3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-5-(2,5-difluoro-4-methoxyphenyl)-4-fluoro-1-methylpyrrol-3-yl]piperidin-3-yl]-2,2-difluoroethanol?
The canonical SMILES for (1S)-1-[(3R)-3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-5-(2,5-difluoro-4-methoxyphenyl)-4-fluoro-1-methylpyrrol-3-yl]piperidin-3-yl]-2,2-difluoroethanol is COc1cc(F)c(-c2c(F)c(N3CCC[C@](N)([C@H](O)C(F)F)C3)c(Cn3cnc4c(N)ncnc43)n2C)cc1F.
What is the InChIKey of (1S)-1-[(3R)-3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-5-(2,5-difluoro-4-methoxyphenyl)-4-fluoro-1-methylpyrrol-3-yl]piperidin-3-yl]-2,2-difluoroethanol?
The InChIKey is GJXYMJKNPCYJGA-PXDATVDWSA-N. The full InChI is InChI=1S/C25H27F5N8O2/c1-36-15(8-38-11-35-18-23(31)33-10-34-24(18)38)20(37-5-3-4-25(32,9-37)21(39)22(29)30)17(28)19(36)12-6-14(27)16(40-2)7-13(12)26/h6-7,10-11,21-22,39H,3-5,8-9,32H2,1-2H3,(H2,31,33,34)/t21-,25-/m1/s1.
What are the key properties of (1S)-1-[(3R)-3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-5-(2,5-difluoro-4-methoxyphenyl)-4-fluoro-1-methylpyrrol-3-yl]piperidin-3-yl]-2,2-difluoroethanol?
(1S)-1-[(3R)-3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-5-(2,5-difluoro-4-methoxyphenyl)-4-fluoro-1-methylpyrrol-3-yl]piperidin-3-yl]-2,2-difluoroethanol has a molecular weight of 566.54 g/mol, XLogP of 2.81, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(3R)-3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-5-(2,5-difluoro-4-methoxyphenyl)-4-fluoro-1-methylpyrrol-3-yl]piperidin-3-yl]-2,2-difluoroethanol is sourced from PubChem (CID 170601197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).