(1S,2S,5S)-3-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[[6-(1,1-difluoroethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol

C22H24F3N5O3 — CID 166698370

IUPAC(1S,2S,5S)-3-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[[6-(1,1-difluoroethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol
SMILESCC(F)(F)c1cc2c(c(O[C@H]3CC(n4cc(F)c5c(N)ncnc54)[C@H](O)[C@@H]3O)c1)CNCC2
InChIInChI=1S/C22H24F3N5O3/c1-22(24,25)11-4-10-2-3-27-7-12(10)15(5-11)33-16-6-14(18(31)19(16)32)30-8-13(23)17-20(26)28-9-29-21(17)30/h4-5,8-9,14,16,18-19,27,31-32H,2-3,6-7H2,1H3,(H2,26,28,29)/t14?,16-,18-,19+/m0/s1
InChIKeyHJXDIXDCZGUOQV-YBIHNIGNSA-N
MW463.46 g/mol
LogP2.02
Rot. Bonds4

About (1S,2S,5S)-3-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[[6-(1,1-difluoroethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol

(1S,2S,5S)-3-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[[6-(1,1-difluoroethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol (PubChem CID 166698370) has the molecular formula C22H24F3N5O3 and a molecular weight of 463.46 g/mol. Its IUPAC name is (1S,2S,5S)-3-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[[6-(1,1-difluoroethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2S,5S)-3-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[[6-(1,1-difluoroethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol
PubChem CID166698370
Molecular FormulaC22H24F3N5O3
Molecular Weight463.46 g/mol
Exact Mass463.18
IUPAC Name(1S,2S,5S)-3-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[[6-(1,1-difluoroethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol
SMILESCC(F)(F)c1cc2c(c(O[C@H]3CC(n4cc(F)c5c(N)ncnc54)[C@H](O)[C@@H]3O)c1)CNCC2
InChIInChI=1S/C22H24F3N5O3/c1-22(24,25)11-4-10-2-3-27-7-12(10)15(5-11)33-16-6-14(18(31)19(16)32)30-8-13(23)17-20(26)28-9-29-21(17)30/h4-5,8-9,14,16,18-19,27,31-32H,2-3,6-7H2,1H3,(H2,26,28,29)/t14?,16-,18-,19+/m0/s1
InChIKeyHJXDIXDCZGUOQV-YBIHNIGNSA-N
XLogP2.02
TPSA118.45 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (1S,2S,5S)-3-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[[6-(1,1-difluoroethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol with MolForge

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Related Compounds

(1S,2S,3R,5S)-3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(6-chloro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol
CID 163731978
(1S,2S,3R,5S)-3-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(difluoromethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]cyclopentane-1,2-diol
CID 161000889
7-[(1R,2R,3S,4S)-2,3-dimethyl-4-[(6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentyl]-5-methylpyrrolo[2,3-d]pyrimidin-4-amine
CID 166698232
7-[(1S)-3-[(6-ethyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentyl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-amine
CID 166698294
(1S,2S,3S,5R)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-(2,3-dihydro-1H-isoindol-4-yloxy)cyclopentane-1,2-diol
CID 158359676
3-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[3-butan-2-yl-5-(difluoromethyl)-4-fluoro-2-methylphenoxy]cyclopentane-1,2-diol
CID 163495369
(1S,2S,5R)-3-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
CID 166698228
5-fluoro-7-[4-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 166698160
(1S,2S,5R)-3-[[6-(difluoromethyl)-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
CID 162679535
(1S,2S,3S,5R)-3-[(5,6-difluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(3-fluoro-4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yloxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(6S)-6-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(6R)-6-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(1H-pyrazol-4-yl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]cyclopentane-1,2-diol
CID 157219368
(1S,2S,3S,5R)-3-(2,6-difluorophenoxy)-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-(2,3-dihydro-1H-isoindol-4-yloxy)-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-(4-fluorophenoxy)-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(1,2,3,4-tetrahydroisoquinolin-8-yloxy)cyclopentane-1,2-diol
CID 161412549
(1S,2S,3S,5R)-3-[2-(2-aminoethoxy)-4-chlorophenoxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(S)-(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[[6-(difluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(5,6,7,8-tetrahydroisoquinolin-1-yloxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(5,6,7,8-tetrahydroquinazolin-4-yloxy)cyclopentane-1,2-diol
CID 157452472

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S)-3-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[[6-(1,1-difluoroethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol?
The IUPAC name of (1S,2S,5S)-3-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[[6-(1,1-difluoroethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol (CID 166698370) is (1S,2S,5S)-3-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[[6-(1,1-difluoroethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2S,5S)-3-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[[6-(1,1-difluoroethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol?
The canonical SMILES for (1S,2S,5S)-3-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[[6-(1,1-difluoroethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol is CC(F)(F)c1cc2c(c(O[C@H]3CC(n4cc(F)c5c(N)ncnc54)[C@H](O)[C@@H]3O)c1)CNCC2.
What is the InChIKey of (1S,2S,5S)-3-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[[6-(1,1-difluoroethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol?
The InChIKey is HJXDIXDCZGUOQV-YBIHNIGNSA-N. The full InChI is InChI=1S/C22H24F3N5O3/c1-22(24,25)11-4-10-2-3-27-7-12(10)15(5-11)33-16-6-14(18(31)19(16)32)30-8-13(23)17-20(26)28-9-29-21(17)30/h4-5,8-9,14,16,18-19,27,31-32H,2-3,6-7H2,1H3,(H2,26,28,29)/t14?,16-,18-,19+/m0/s1.
What are the key properties of (1S,2S,5S)-3-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[[6-(1,1-difluoroethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol?
(1S,2S,5S)-3-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[[6-(1,1-difluoroethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol has a molecular weight of 463.46 g/mol, XLogP of 2.02, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S)-3-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[[6-(1,1-difluoroethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol is sourced from PubChem (CID 166698370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).