(2R,3R,4S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[3-[(dimethylamino)methyl]phenoxy]methyl]-4-fluorooxolan-3-ol

C20H23BrFN5O3 — CID 166636006

IUPAC(2R,3R,4S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[3-[(dimethylamino)methyl]phenoxy]methyl]-4-fluorooxolan-3-ol
SMILESCN(C)Cc1cccc(OC[C@H]2O[C@@H](n3cc(Br)c4c(N)ncnc43)[C@@H](F)[C@@H]2O)c1
InChIInChI=1S/C20H23BrFN5O3/c1-26(2)7-11-4-3-5-12(6-11)29-9-14-17(28)16(22)20(30-14)27-8-13(21)15-18(23)24-10-25-19(15)27/h3-6,8,10,14,16-17,20,28H,7,9H2,1-2H3,(H2,23,24,25)/t14-,16+,17-,20-/m1/s1
InChIKeyVTWXAJYTMNGYFG-XNWPKKHHSA-N
MW480.34 g/mol
LogP2.51
Rot. Bonds6

About (2R,3R,4S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[3-[(dimethylamino)methyl]phenoxy]methyl]-4-fluorooxolan-3-ol

(2R,3R,4S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[3-[(dimethylamino)methyl]phenoxy]methyl]-4-fluorooxolan-3-ol (PubChem CID 166636006) has the molecular formula C20H23BrFN5O3 and a molecular weight of 480.34 g/mol. Its IUPAC name is (2R,3R,4S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[3-[(dimethylamino)methyl]phenoxy]methyl]-4-fluorooxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[3-[(dimethylamino)methyl]phenoxy]methyl]-4-fluorooxolan-3-ol
PubChem CID166636006
Molecular FormulaC20H23BrFN5O3
Molecular Weight480.34 g/mol
Exact Mass479.10
IUPAC Name(2R,3R,4S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[3-[(dimethylamino)methyl]phenoxy]methyl]-4-fluorooxolan-3-ol
SMILESCN(C)Cc1cccc(OC[C@H]2O[C@@H](n3cc(Br)c4c(N)ncnc43)[C@@H](F)[C@@H]2O)c1
InChIInChI=1S/C20H23BrFN5O3/c1-26(2)7-11-4-3-5-12(6-11)29-9-14-17(28)16(22)20(30-14)27-8-13(21)15-18(23)24-10-25-19(15)27/h3-6,8,10,14,16-17,20,28H,7,9H2,1-2H3,(H2,23,24,25)/t14-,16+,17-,20-/m1/s1
InChIKeyVTWXAJYTMNGYFG-XNWPKKHHSA-N
XLogP2.51
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.34
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R,3R,4S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[3-[(dimethylamino)methyl]phenoxy]methyl]-4-fluorooxolan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[3-[(dimethylamino)methyl]phenoxy]methyl]-4-fluorooxolan-3-ol?
The IUPAC name of (2R,3R,4S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[3-[(dimethylamino)methyl]phenoxy]methyl]-4-fluorooxolan-3-ol (CID 166636006) is (2R,3R,4S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[3-[(dimethylamino)methyl]phenoxy]methyl]-4-fluorooxolan-3-ol.
What is the SMILES notation for (2R,3R,4S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[3-[(dimethylamino)methyl]phenoxy]methyl]-4-fluorooxolan-3-ol?
The canonical SMILES for (2R,3R,4S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[3-[(dimethylamino)methyl]phenoxy]methyl]-4-fluorooxolan-3-ol is CN(C)Cc1cccc(OC[C@H]2O[C@@H](n3cc(Br)c4c(N)ncnc43)[C@@H](F)[C@@H]2O)c1.
What is the InChIKey of (2R,3R,4S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[3-[(dimethylamino)methyl]phenoxy]methyl]-4-fluorooxolan-3-ol?
The InChIKey is VTWXAJYTMNGYFG-XNWPKKHHSA-N. The full InChI is InChI=1S/C20H23BrFN5O3/c1-26(2)7-11-4-3-5-12(6-11)29-9-14-17(28)16(22)20(30-14)27-8-13(21)15-18(23)24-10-25-19(15)27/h3-6,8,10,14,16-17,20,28H,7,9H2,1-2H3,(H2,23,24,25)/t14-,16+,17-,20-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[3-[(dimethylamino)methyl]phenoxy]methyl]-4-fluorooxolan-3-ol?
(2R,3R,4S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[3-[(dimethylamino)methyl]phenoxy]methyl]-4-fluorooxolan-3-ol has a molecular weight of 480.34 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[3-[(dimethylamino)methyl]phenoxy]methyl]-4-fluorooxolan-3-ol is sourced from PubChem (CID 166636006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).