(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[1-(3-methylimidazol-4-yl)ethyl]cyclopentane-1,2-diol

C17H22N6O2 — CID 139449461

IUPAC(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[1-(3-methylimidazol-4-yl)ethyl]cyclopentane-1,2-diol
SMILESCC(c1cncn1C)[C@H]1C[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H22N6O2/c1-9(13-6-19-8-22(13)2)11-5-12(15(25)14(11)24)23-4-3-10-16(18)20-7-21-17(10)23/h3-4,6-9,11-12,14-15,24-25H,5H2,1-2H3,(H2,18,20,21)/t9?,11-,12-,14-,15+/m1/s1
InChIKeyUTQPZNMOHCDDEF-CZWUDEJYSA-N
MW342.40 g/mol
LogP0.83
Rot. Bonds3

About (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[1-(3-methylimidazol-4-yl)ethyl]cyclopentane-1,2-diol

(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[1-(3-methylimidazol-4-yl)ethyl]cyclopentane-1,2-diol (PubChem CID 139449461) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[1-(3-methylimidazol-4-yl)ethyl]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[1-(3-methylimidazol-4-yl)ethyl]cyclopentane-1,2-diol
PubChem CID139449461
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Name(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[1-(3-methylimidazol-4-yl)ethyl]cyclopentane-1,2-diol
SMILESCC(c1cncn1C)[C@H]1C[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H22N6O2/c1-9(13-6-19-8-22(13)2)11-5-12(15(25)14(11)24)23-4-3-10-16(18)20-7-21-17(10)23/h3-4,6-9,11-12,14-15,24-25H,5H2,1-2H3,(H2,18,20,21)/t9?,11-,12-,14-,15+/m1/s1
InChIKeyUTQPZNMOHCDDEF-CZWUDEJYSA-N
XLogP0.83
TPSA115.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[1-(3-methylimidazol-4-yl)ethyl]cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[1-(3-methylimidazol-4-yl)ethyl]cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[1-(3-methylimidazol-4-yl)ethyl]cyclopentane-1,2-diol (CID 139449461) is (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[1-(3-methylimidazol-4-yl)ethyl]cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[1-(3-methylimidazol-4-yl)ethyl]cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[1-(3-methylimidazol-4-yl)ethyl]cyclopentane-1,2-diol is CC(c1cncn1C)[C@H]1C[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[1-(3-methylimidazol-4-yl)ethyl]cyclopentane-1,2-diol?
The InChIKey is UTQPZNMOHCDDEF-CZWUDEJYSA-N. The full InChI is InChI=1S/C17H22N6O2/c1-9(13-6-19-8-22(13)2)11-5-12(15(25)14(11)24)23-4-3-10-16(18)20-7-21-17(10)23/h3-4,6-9,11-12,14-15,24-25H,5H2,1-2H3,(H2,18,20,21)/t9?,11-,12-,14-,15+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[1-(3-methylimidazol-4-yl)ethyl]cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[1-(3-methylimidazol-4-yl)ethyl]cyclopentane-1,2-diol has a molecular weight of 342.40 g/mol, XLogP of 0.83, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[1-(3-methylimidazol-4-yl)ethyl]cyclopentane-1,2-diol is sourced from PubChem (CID 139449461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).