(2R,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-[2-(difluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-methyloxolan-3-ol

C18H19F2N5O3 — CID 166779084

IUPAC(2R,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-[2-(difluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-methyloxolan-3-ol
SMILESC[C@]1(O)C[C@H](n2ccc3c(N)ncnc32)O[C@@H]1[C@H](O)c1ccnc(C(F)F)c1
InChIInChI=1S/C18H19F2N5O3/c1-18(27)7-12(25-5-3-10-16(21)23-8-24-17(10)25)28-14(18)13(26)9-2-4-22-11(6-9)15(19)20/h2-6,8,12-15,26-27H,7H2,1H3,(H2,21,23,24)/t12-,13-,14-,18+/m1/s1
InChIKeyKPFOMKXYAIRPJW-MMQJMDILSA-N
MW391.38 g/mol
LogP2.12
Rot. Bonds4

About (2R,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-[2-(difluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-methyloxolan-3-ol

(2R,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-[2-(difluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-methyloxolan-3-ol (PubChem CID 166779084) has the molecular formula C18H19F2N5O3 and a molecular weight of 391.38 g/mol. Its IUPAC name is (2R,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-[2-(difluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-methyloxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-[2-(difluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-methyloxolan-3-ol
PubChem CID166779084
Molecular FormulaC18H19F2N5O3
Molecular Weight391.38 g/mol
Exact Mass391.15
IUPAC Name(2R,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-[2-(difluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-methyloxolan-3-ol
SMILESC[C@]1(O)C[C@H](n2ccc3c(N)ncnc32)O[C@@H]1[C@H](O)c1ccnc(C(F)F)c1
InChIInChI=1S/C18H19F2N5O3/c1-18(27)7-12(25-5-3-10-16(21)23-8-24-17(10)25)28-14(18)13(26)9-2-4-22-11(6-9)15(19)20/h2-6,8,12-15,26-27H,7H2,1H3,(H2,21,23,24)/t12-,13-,14-,18+/m1/s1
InChIKeyKPFOMKXYAIRPJW-MMQJMDILSA-N
XLogP2.12
TPSA119.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-[2-(difluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-methyloxolan-3-ol with MolForge

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Related Compounds

(2R,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]-3-(trifluoromethyl)oxolan-3-ol
CID 137490969
(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[4-fluoro-3-(trifluoromethyl)phenyl]-hydroxymethyl]-3-methyloxolane-3,4-diol
CID 137479677
(3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-bis(hydroxymethyl)oxolan-3-ol
CID 131965837
(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(3,4-dichlorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol;sulfuric acid
CID 137479779
(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-(2,3-difluorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol
CID 161339467
(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[hydroxy-(2,3,5-trifluorophenyl)methyl]-3-methyloxolane-3,4-diol
CID 166770868
(2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 160857685
(2R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,5-dimethyloxolane-3,4-diol
CID 163953198
(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[1-[3-(difluoromethyl)-5-fluorophenyl]ethenyl]-3-methyloxolane-3,4-diol
CID 153401794
(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(1-hydroxypropyl)-3-methyloxolane-3,4-diol
CID 71487534
(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(S)-hydroxy-(2-methylphenyl)methyl]-3-methyloxolane-3,4-diol
CID 161416049
1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]ethanol
CID 90347990

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-[2-(difluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-methyloxolan-3-ol?
The IUPAC name of (2R,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-[2-(difluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-methyloxolan-3-ol (CID 166779084) is (2R,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-[2-(difluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-methyloxolan-3-ol.
What is the SMILES notation for (2R,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-[2-(difluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-methyloxolan-3-ol?
The canonical SMILES for (2R,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-[2-(difluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-methyloxolan-3-ol is C[C@]1(O)C[C@H](n2ccc3c(N)ncnc32)O[C@@H]1[C@H](O)c1ccnc(C(F)F)c1.
What is the InChIKey of (2R,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-[2-(difluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-methyloxolan-3-ol?
The InChIKey is KPFOMKXYAIRPJW-MMQJMDILSA-N. The full InChI is InChI=1S/C18H19F2N5O3/c1-18(27)7-12(25-5-3-10-16(21)23-8-24-17(10)25)28-14(18)13(26)9-2-4-22-11(6-9)15(19)20/h2-6,8,12-15,26-27H,7H2,1H3,(H2,21,23,24)/t12-,13-,14-,18+/m1/s1.
What are the key properties of (2R,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-[2-(difluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-methyloxolan-3-ol?
(2R,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-[2-(difluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-methyloxolan-3-ol has a molecular weight of 391.38 g/mol, XLogP of 2.12, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-[2-(difluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-methyloxolan-3-ol is sourced from PubChem (CID 166779084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).