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

C22H26N6O2 — CID 139449442

IUPAC(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(2,3-dimethylimidazo[1,2-a]pyridin-7-yl)ethyl]cyclopentane-1,2-diol
SMILESCc1nc2cc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccn2c1C
InChIInChI=1S/C22H26N6O2/c1-12-13(2)27-7-5-14(9-18(27)26-12)3-4-15-10-17(20(30)19(15)29)28-8-6-16-21(23)24-11-25-22(16)28/h5-9,11,15,17,19-20,29-30H,3-4,10H2,1-2H3,(H2,23,24,25)/t15-,17+,19+,20-/m0/s1
InChIKeyLGQNQLVRFPHNRX-ZSXHRAQDSA-N
MW406.49 g/mol
LogP2.19
Rot. Bonds4

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

(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(2,3-dimethylimidazo[1,2-a]pyridin-7-yl)ethyl]cyclopentane-1,2-diol (PubChem CID 139449442) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is (1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(2,3-dimethylimidazo[1,2-a]pyridin-7-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-(2,3-dimethylimidazo[1,2-a]pyridin-7-yl)ethyl]cyclopentane-1,2-diol
PubChem CID139449442
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(2,3-dimethylimidazo[1,2-a]pyridin-7-yl)ethyl]cyclopentane-1,2-diol
SMILESCc1nc2cc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccn2c1C
InChIInChI=1S/C22H26N6O2/c1-12-13(2)27-7-5-14(9-18(27)26-12)3-4-15-10-17(20(30)19(15)29)28-8-6-16-21(23)24-11-25-22(16)28/h5-9,11,15,17,19-20,29-30H,3-4,10H2,1-2H3,(H2,23,24,25)/t15-,17+,19+,20-/m0/s1
InChIKeyLGQNQLVRFPHNRX-ZSXHRAQDSA-N
XLogP2.19
TPSA114.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(2,3-dimethylimidazo[1,2-a]pyridin-7-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-(2,3-dimethylimidazo[1,2-a]pyridin-7-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-(2,3-dimethylimidazo[1,2-a]pyridin-7-yl)ethyl]cyclopentane-1,2-diol (CID 139449442) is (1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(2,3-dimethylimidazo[1,2-a]pyridin-7-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-(2,3-dimethylimidazo[1,2-a]pyridin-7-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-(2,3-dimethylimidazo[1,2-a]pyridin-7-yl)ethyl]cyclopentane-1,2-diol is Cc1nc2cc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccn2c1C.
What is the InChIKey of (1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(2,3-dimethylimidazo[1,2-a]pyridin-7-yl)ethyl]cyclopentane-1,2-diol?
The InChIKey is LGQNQLVRFPHNRX-ZSXHRAQDSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-12-13(2)27-7-5-14(9-18(27)26-12)3-4-15-10-17(20(30)19(15)29)28-8-6-16-21(23)24-11-25-22(16)28/h5-9,11,15,17,19-20,29-30H,3-4,10H2,1-2H3,(H2,23,24,25)/t15-,17+,19+,20-/m0/s1.
What are the key properties of (1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(2,3-dimethylimidazo[1,2-a]pyridin-7-yl)ethyl]cyclopentane-1,2-diol?
(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(2,3-dimethylimidazo[1,2-a]pyridin-7-yl)ethyl]cyclopentane-1,2-diol has a molecular weight of 406.49 g/mol, XLogP of 2.19, 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-(2,3-dimethylimidazo[1,2-a]pyridin-7-yl)ethyl]cyclopentane-1,2-diol is sourced from PubChem (CID 139449442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).