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

C22H25F2N5O3 — CID 138554531

IUPAC(1S,2S,3R,5S)-3-(4-amino-2,5-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(5,6-difluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol
SMILESCc1nc(N)c2c(C)cn([C@@H]3C[C@H](Oc4cc(F)c(F)c5c4CNCC5)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C22H25F2N5O3/c1-9-8-29(22-17(9)21(25)27-10(2)28-22)14-6-16(20(31)19(14)30)32-15-5-13(23)18(24)11-3-4-26-7-12(11)15/h5,8,14,16,19-20,26,30-31H,3-4,6-7H2,1-2H3,(H2,25,27,28)/t14-,16+,19+,20-/m1/s1
InChIKeyOFECTUFSHJFIMI-MWHZBGGUSA-N
MW445.47 g/mol
LogP1.67
Rot. Bonds3

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

(1S,2S,3R,5S)-3-(4-amino-2,5-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(5,6-difluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol (PubChem CID 138554531) has the molecular formula C22H25F2N5O3 and a molecular weight of 445.47 g/mol. Its IUPAC name is (1S,2S,3R,5S)-3-(4-amino-2,5-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(5,6-difluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2S,3R,5S)-3-(4-amino-2,5-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(5,6-difluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol
PubChem CID138554531
Molecular FormulaC22H25F2N5O3
Molecular Weight445.47 g/mol
Exact Mass445.19
IUPAC Name(1S,2S,3R,5S)-3-(4-amino-2,5-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(5,6-difluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol
SMILESCc1nc(N)c2c(C)cn([C@@H]3C[C@H](Oc4cc(F)c(F)c5c4CNCC5)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C22H25F2N5O3/c1-9-8-29(22-17(9)21(25)27-10(2)28-22)14-6-16(20(31)19(14)30)32-15-5-13(23)18(24)11-3-4-26-7-12(11)15/h5,8,14,16,19-20,26,30-31H,3-4,6-7H2,1-2H3,(H2,25,27,28)/t14-,16+,19+,20-/m1/s1
InChIKeyOFECTUFSHJFIMI-MWHZBGGUSA-N
XLogP1.67
TPSA118.45 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,5S)-3-(4-amino-2,5-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(5,6-difluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol?
The IUPAC name of (1S,2S,3R,5S)-3-(4-amino-2,5-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(5,6-difluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol (CID 138554531) is (1S,2S,3R,5S)-3-(4-amino-2,5-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(5,6-difluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2S,3R,5S)-3-(4-amino-2,5-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(5,6-difluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol?
The canonical SMILES for (1S,2S,3R,5S)-3-(4-amino-2,5-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(5,6-difluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol is Cc1nc(N)c2c(C)cn([C@@H]3C[C@H](Oc4cc(F)c(F)c5c4CNCC5)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of (1S,2S,3R,5S)-3-(4-amino-2,5-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(5,6-difluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol?
The InChIKey is OFECTUFSHJFIMI-MWHZBGGUSA-N. The full InChI is InChI=1S/C22H25F2N5O3/c1-9-8-29(22-17(9)21(25)27-10(2)28-22)14-6-16(20(31)19(14)30)32-15-5-13(23)18(24)11-3-4-26-7-12(11)15/h5,8,14,16,19-20,26,30-31H,3-4,6-7H2,1-2H3,(H2,25,27,28)/t14-,16+,19+,20-/m1/s1.
What are the key properties of (1S,2S,3R,5S)-3-(4-amino-2,5-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(5,6-difluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol?
(1S,2S,3R,5S)-3-(4-amino-2,5-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(5,6-difluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol has a molecular weight of 445.47 g/mol, XLogP of 1.67, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,5S)-3-(4-amino-2,5-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(5,6-difluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol is sourced from PubChem (CID 138554531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).