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

C20H22N6O2 — CID 166630475

IUPAC(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(3H-benzimidazol-5-yl)ethyl]cyclopentane-1,2-diol
SMILESNc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3nc[nH]c3c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H22N6O2/c21-19-13-5-6-26(20(13)25-10-24-19)16-8-12(17(27)18(16)28)3-1-11-2-4-14-15(7-11)23-9-22-14/h2,4-7,9-10,12,16-18,27-28H,1,3,8H2,(H,22,23)(H2,21,24,25)/t12-,16+,17+,18-/m0/s1
InChIKeyBTLPIRRBOVTEQJ-XKDXWZMYSA-N
MW378.44 g/mol
LogP1.81
Rot. Bonds4

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

(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(3H-benzimidazol-5-yl)ethyl]cyclopentane-1,2-diol (PubChem CID 166630475) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is (1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(3H-benzimidazol-5-yl)ethyl]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(3H-benzimidazol-5-yl)ethyl]cyclopentane-1,2-diol
PubChem CID166630475
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Name(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(3H-benzimidazol-5-yl)ethyl]cyclopentane-1,2-diol
SMILESNc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3nc[nH]c3c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H22N6O2/c21-19-13-5-6-26(20(13)25-10-24-19)16-8-12(17(27)18(16)28)3-1-11-2-4-14-15(7-11)23-9-22-14/h2,4-7,9-10,12,16-18,27-28H,1,3,8H2,(H,22,23)(H2,21,24,25)/t12-,16+,17+,18-/m0/s1
InChIKeyBTLPIRRBOVTEQJ-XKDXWZMYSA-N
XLogP1.81
TPSA125.87 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(3H-benzimidazol-5-yl)ethyl]cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(3H-benzimidazol-5-yl)ethyl]cyclopentane-1,2-diol (CID 166630475) is (1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(3H-benzimidazol-5-yl)ethyl]cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(3H-benzimidazol-5-yl)ethyl]cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(3H-benzimidazol-5-yl)ethyl]cyclopentane-1,2-diol is Nc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3nc[nH]c3c2)[C@@H](O)[C@H]1O.
What is the InChIKey of (1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(3H-benzimidazol-5-yl)ethyl]cyclopentane-1,2-diol?
The InChIKey is BTLPIRRBOVTEQJ-XKDXWZMYSA-N. The full InChI is InChI=1S/C20H22N6O2/c21-19-13-5-6-26(20(13)25-10-24-19)16-8-12(17(27)18(16)28)3-1-11-2-4-14-15(7-11)23-9-22-14/h2,4-7,9-10,12,16-18,27-28H,1,3,8H2,(H,22,23)(H2,21,24,25)/t12-,16+,17+,18-/m0/s1.
What are the key properties of (1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(3H-benzimidazol-5-yl)ethyl]cyclopentane-1,2-diol?
(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(3H-benzimidazol-5-yl)ethyl]cyclopentane-1,2-diol has a molecular weight of 378.44 g/mol, XLogP of 1.81, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(3H-benzimidazol-5-yl)ethyl]cyclopentane-1,2-diol is sourced from PubChem (CID 166630475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).