2-[(2R,3S)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-[(3,4-dichlorophenyl)-hydroxymethyl]oxolan-3-yl]oxypropan-2-ol

C20H20Cl3N3O4 — CID 155175387

IUPAC2-[(2R,3S)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-[(3,4-dichlorophenyl)-hydroxymethyl]oxolan-3-yl]oxypropan-2-ol
SMILESCC(C)(O)O[C@H]1CC(n2ccc3c(Cl)ncnc32)O[C@@H]1C(O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H20Cl3N3O4/c1-20(2,28)30-14-8-15(26-6-5-11-18(23)24-9-25-19(11)26)29-17(14)16(27)10-3-4-12(21)13(22)7-10/h3-7,9,14-17,27-28H,8H2,1-2H3/t14-,15?,16?,17-/m0/s1
InChIKeyKVSQODVUKINABJ-OTBWCIGPSA-N
MW472.76 g/mol
LogP4.53
Rot. Bonds5

About 2-[(2R,3S)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-[(3,4-dichlorophenyl)-hydroxymethyl]oxolan-3-yl]oxypropan-2-ol

2-[(2R,3S)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-[(3,4-dichlorophenyl)-hydroxymethyl]oxolan-3-yl]oxypropan-2-ol (PubChem CID 155175387) has the molecular formula C20H20Cl3N3O4 and a molecular weight of 472.76 g/mol. Its IUPAC name is 2-[(2R,3S)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-[(3,4-dichlorophenyl)-hydroxymethyl]oxolan-3-yl]oxypropan-2-ol.

Molecular Properties

Compound Name2-[(2R,3S)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-[(3,4-dichlorophenyl)-hydroxymethyl]oxolan-3-yl]oxypropan-2-ol
PubChem CID155175387
Molecular FormulaC20H20Cl3N3O4
Molecular Weight472.76 g/mol
Exact Mass471.05
IUPAC Name2-[(2R,3S)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-[(3,4-dichlorophenyl)-hydroxymethyl]oxolan-3-yl]oxypropan-2-ol
SMILESCC(C)(O)O[C@H]1CC(n2ccc3c(Cl)ncnc32)O[C@@H]1C(O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H20Cl3N3O4/c1-20(2,28)30-14-8-15(26-6-5-11-18(23)24-9-25-19(11)26)29-17(14)16(27)10-3-4-12(21)13(22)7-10/h3-7,9,14-17,27-28H,8H2,1-2H3/t14-,15?,16?,17-/m0/s1
InChIKeyKVSQODVUKINABJ-OTBWCIGPSA-N
XLogP4.53
TPSA89.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.76
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(3aS,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-(3,4-dichlorophenyl)methanol
CID 135307629
[5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methanol;propane-2,2-diol
CID 142528248
(R)-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3-chloro-4-fluorophenyl)methanol
CID 135307650
4-chloro-7-[5-(methoxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine
CID 137490930
(1S,2R,3R,5R)-3-[(3,4-dichlorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol;hydrochloride
CID 155169774
5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-N-methoxy-N-methyloxolane-2-carboxamide;propane-2,2-diol
CID 145183395
[(3aR,4R,6R,6aR)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-(4-chloro-3-methylphenyl)methanol
CID 137479731
(2R,3S,4R,5R)-2-[(3,4-dichlorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolane-3,4-diol
CID 137479651
(2R,3S,4R,5R)-2-[(R)-(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 122496932
4-chloro-7-(3-ethylcyclopentyl)pyrrolo[2,3-d]pyrimidine;ethane;propane-2,2-diol
CID 155705514
2-[[(1S,2R,3R,4R,5S)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-1-(hydroxymethyl)-2-methyl-3-bicyclo[3.1.0]hexanyl]oxy]propan-2-ol
CID 155185192
(2S,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol
CID 164584842

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-[(3,4-dichlorophenyl)-hydroxymethyl]oxolan-3-yl]oxypropan-2-ol?
The IUPAC name of 2-[(2R,3S)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-[(3,4-dichlorophenyl)-hydroxymethyl]oxolan-3-yl]oxypropan-2-ol (CID 155175387) is 2-[(2R,3S)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-[(3,4-dichlorophenyl)-hydroxymethyl]oxolan-3-yl]oxypropan-2-ol.
What is the SMILES notation for 2-[(2R,3S)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-[(3,4-dichlorophenyl)-hydroxymethyl]oxolan-3-yl]oxypropan-2-ol?
The canonical SMILES for 2-[(2R,3S)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-[(3,4-dichlorophenyl)-hydroxymethyl]oxolan-3-yl]oxypropan-2-ol is CC(C)(O)O[C@H]1CC(n2ccc3c(Cl)ncnc32)O[C@@H]1C(O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[(2R,3S)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-[(3,4-dichlorophenyl)-hydroxymethyl]oxolan-3-yl]oxypropan-2-ol?
The InChIKey is KVSQODVUKINABJ-OTBWCIGPSA-N. The full InChI is InChI=1S/C20H20Cl3N3O4/c1-20(2,28)30-14-8-15(26-6-5-11-18(23)24-9-25-19(11)26)29-17(14)16(27)10-3-4-12(21)13(22)7-10/h3-7,9,14-17,27-28H,8H2,1-2H3/t14-,15?,16?,17-/m0/s1.
What are the key properties of 2-[(2R,3S)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-[(3,4-dichlorophenyl)-hydroxymethyl]oxolan-3-yl]oxypropan-2-ol?
2-[(2R,3S)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-[(3,4-dichlorophenyl)-hydroxymethyl]oxolan-3-yl]oxypropan-2-ol has a molecular weight of 472.76 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-[(3,4-dichlorophenyl)-hydroxymethyl]oxolan-3-yl]oxypropan-2-ol is sourced from PubChem (CID 155175387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).