8-[[(2S,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy]isoquinoline

C20H17ClN4O2 — CID 145263919

IUPAC8-[[(2S,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy]isoquinoline
SMILESClc1ncnc2c1ccn2[C@H]1CC[C@@H](COc2cccc3ccncc23)O1
InChIInChI=1S/C20H17ClN4O2/c21-19-15-7-9-25(20(15)24-12-23-19)18-5-4-14(27-18)11-26-17-3-1-2-13-6-8-22-10-16(13)17/h1-3,6-10,12,14,18H,4-5,11H2/t14-,18+/m0/s1
InChIKeyZMHNBNVQIINEOQ-KBXCAEBGSA-N
MW380.84 g/mol
LogP4.39
Rot. Bonds4

About 8-[[(2S,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy]isoquinoline

8-[[(2S,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy]isoquinoline (PubChem CID 145263919) has the molecular formula C20H17ClN4O2 and a molecular weight of 380.84 g/mol. Its IUPAC name is 8-[[(2S,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy]isoquinoline.

Molecular Properties

Compound Name8-[[(2S,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy]isoquinoline
PubChem CID145263919
Molecular FormulaC20H17ClN4O2
Molecular Weight380.84 g/mol
Exact Mass380.10
IUPAC Name8-[[(2S,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy]isoquinoline
SMILESClc1ncnc2c1ccn2[C@H]1CC[C@@H](COc2cccc3ccncc23)O1
InChIInChI=1S/C20H17ClN4O2/c21-19-15-7-9-25(20(15)24-12-23-19)18-5-4-14(27-18)11-26-17-3-1-2-13-6-8-22-10-16(13)17/h1-3,6-10,12,14,18H,4-5,11H2/t14-,18+/m0/s1
InChIKeyZMHNBNVQIINEOQ-KBXCAEBGSA-N
XLogP4.39
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.84
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-[(2R,5S)-5-(quinolin-3-yloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 166776309
7-[(3aR,4R,6R,6aR)-6-(isoquinolin-8-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 126637658
7-[(2R,5S)-5-(quinolin-6-yloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 166776326
7-[(2R,5S)-5-[(3-chloroquinolin-7-yl)oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;methanol
CID 178089083
4-chloro-7-[5-(methoxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine
CID 137490930
[5-[4-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methanol
CID 156832553
1-tert-butyl-8-[[5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]-1,8-diazaspiro[5.5]undecane
CID 156542669
5-[[(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]methoxy]quinoline
CID 126637699
N'-[7-[(2R)-5-[(2-chloroquinolin-7-yl)oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;ethane;propane-2,2-diol
CID 145263852
5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-N-methoxy-N-methyloxolane-2-carboxamide;propane-2,2-diol
CID 145183395
tert-butyl 9-[[5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]-2,9-diazaspiro[4.5]decane-2-carboxylate
CID 156542770
ethanamine;7-[5-(pyrrolidin-1-ylmethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 145365041

Frequently Asked Questions

What is the IUPAC name of 8-[[(2S,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy]isoquinoline?
The IUPAC name of 8-[[(2S,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy]isoquinoline (CID 145263919) is 8-[[(2S,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy]isoquinoline.
What is the SMILES notation for 8-[[(2S,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy]isoquinoline?
The canonical SMILES for 8-[[(2S,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy]isoquinoline is Clc1ncnc2c1ccn2[C@H]1CC[C@@H](COc2cccc3ccncc23)O1.
What is the InChIKey of 8-[[(2S,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy]isoquinoline?
The InChIKey is ZMHNBNVQIINEOQ-KBXCAEBGSA-N. The full InChI is InChI=1S/C20H17ClN4O2/c21-19-15-7-9-25(20(15)24-12-23-19)18-5-4-14(27-18)11-26-17-3-1-2-13-6-8-22-10-16(13)17/h1-3,6-10,12,14,18H,4-5,11H2/t14-,18+/m0/s1.
What are the key properties of 8-[[(2S,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy]isoquinoline?
8-[[(2S,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy]isoquinoline has a molecular weight of 380.84 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(2S,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy]isoquinoline is sourced from PubChem (CID 145263919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).