(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(1,8-naphthyridin-2-yl)ethyl]cyclopentane-1,2-diol

C21H22N6O2 — CID 166635306

IUPAC(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(1,8-naphthyridin-2-yl)ethyl]cyclopentane-1,2-diol
SMILESNc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3cccnc3n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H22N6O2/c22-19-15-7-9-27(21(15)25-11-24-19)16-10-13(17(28)18(16)29)4-6-14-5-3-12-2-1-8-23-20(12)26-14/h1-3,5,7-9,11,13,16-18,28-29H,4,6,10H2,(H2,22,24,25)/t13-,16+,17+,18-/m0/s1
InChIKeyHUVRZJIDZCMPAW-LIRZEXBASA-N
MW390.45 g/mol
LogP1.87
Rot. Bonds4

About (1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(1,8-naphthyridin-2-yl)ethyl]cyclopentane-1,2-diol

(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(1,8-naphthyridin-2-yl)ethyl]cyclopentane-1,2-diol (PubChem CID 166635306) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is (1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(1,8-naphthyridin-2-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-(1,8-naphthyridin-2-yl)ethyl]cyclopentane-1,2-diol
PubChem CID166635306
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(1,8-naphthyridin-2-yl)ethyl]cyclopentane-1,2-diol
SMILESNc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3cccnc3n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H22N6O2/c22-19-15-7-9-27(21(15)25-11-24-19)16-10-13(17(28)18(16)29)4-6-14-5-3-12-2-1-8-23-20(12)26-14/h1-3,5,7-9,11,13,16-18,28-29H,4,6,10H2,(H2,22,24,25)/t13-,16+,17+,18-/m0/s1
InChIKeyHUVRZJIDZCMPAW-LIRZEXBASA-N
XLogP1.87
TPSA122.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(1,8-naphthyridin-2-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-(1,8-naphthyridin-2-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-(1,8-naphthyridin-2-yl)ethyl]cyclopentane-1,2-diol (CID 166635306) is (1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(1,8-naphthyridin-2-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-(1,8-naphthyridin-2-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-(1,8-naphthyridin-2-yl)ethyl]cyclopentane-1,2-diol is Nc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3cccnc3n2)[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-(1,8-naphthyridin-2-yl)ethyl]cyclopentane-1,2-diol?
The InChIKey is HUVRZJIDZCMPAW-LIRZEXBASA-N. The full InChI is InChI=1S/C21H22N6O2/c22-19-15-7-9-27(21(15)25-11-24-19)16-10-13(17(28)18(16)29)4-6-14-5-3-12-2-1-8-23-20(12)26-14/h1-3,5,7-9,11,13,16-18,28-29H,4,6,10H2,(H2,22,24,25)/t13-,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-(1,8-naphthyridin-2-yl)ethyl]cyclopentane-1,2-diol?
(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(1,8-naphthyridin-2-yl)ethyl]cyclopentane-1,2-diol has a molecular weight of 390.45 g/mol, XLogP of 1.87, 4 rotatable bonds, 3 hydrogen bond donors, and 8 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-(1,8-naphthyridin-2-yl)ethyl]cyclopentane-1,2-diol is sourced from PubChem (CID 166635306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).