7-[(2R,5S)-5-[(3-chloroquinolin-7-yl)oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;methanol

C21H22ClN5O3 — CID 178089083

IUPAC7-[(2R,5S)-5-[(3-chloroquinolin-7-yl)oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;methanol
SMILESCO.Nc1ncnc2c1ccn2[C@H]1CC[C@@H](COc2ccc3cc(Cl)cnc3c2)O1
InChIInChI=1S/C20H18ClN5O2.CH4O/c21-13-7-12-1-2-14(8-17(12)23-9-13)27-10-15-3-4-18(28-15)26-6-5-16-19(22)24-11-25-20(16)26;1-2/h1-2,5-9,11,15,18H,3-4,10H2,(H2,22,24,25);2H,1H3/t15-,18+;/m0./s1
InChIKeyXDUPFWDBEIDFJB-QVNYQEOOSA-N
MW427.89 g/mol
LogP3.58
Rot. Bonds4

About 7-[(2R,5S)-5-[(3-chloroquinolin-7-yl)oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;methanol

7-[(2R,5S)-5-[(3-chloroquinolin-7-yl)oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;methanol (PubChem CID 178089083) has the molecular formula C21H22ClN5O3 and a molecular weight of 427.89 g/mol. Its IUPAC name is 7-[(2R,5S)-5-[(3-chloroquinolin-7-yl)oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;methanol.

Molecular Properties

Compound Name7-[(2R,5S)-5-[(3-chloroquinolin-7-yl)oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;methanol
PubChem CID178089083
Molecular FormulaC21H22ClN5O3
Molecular Weight427.89 g/mol
Exact Mass427.14
IUPAC Name7-[(2R,5S)-5-[(3-chloroquinolin-7-yl)oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;methanol
SMILESCO.Nc1ncnc2c1ccn2[C@H]1CC[C@@H](COc2ccc3cc(Cl)cnc3c2)O1
InChIInChI=1S/C20H18ClN5O2.CH4O/c21-13-7-12-1-2-14(8-17(12)23-9-13)27-10-15-3-4-18(28-15)26-6-5-16-19(22)24-11-25-20(16)26;1-2/h1-2,5-9,11,15,18H,3-4,10H2,(H2,22,24,25);2H,1H3/t15-,18+;/m0./s1
InChIKeyXDUPFWDBEIDFJB-QVNYQEOOSA-N
XLogP3.58
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

7-[[(2S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy]-N-methylquinolin-2-amine
CID 166776556
(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(3-chloroquinolin-7-yl)oxymethyl]oxolane-3,4-diol
CID 126637531
7-[(2R,5S)-5-(quinolin-3-yloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 166776309
7-[(2R,5S)-5-(quinolin-6-yloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 166776326
7-[(2R,5S)-5-[(E)-2-(3-chloroquinolin-7-yl)ethenyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;propane-2,2-diol
CID 145263672
7-[5-[[5-(trifluoromethyl)quinolin-7-yl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 170081693
5-methyl-7-[5-(quinolin-7-yloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 126637741
7-[(3aR,4R,6R,6aR)-6-[(3-cyclopropylquinolin-7-yl)oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(3-cyclopropylquinolin-7-yl)oxymethyl]oxolane-3,4-diol
CID 160948930
(2R,3S,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(3-ethylquinolin-7-yl)oxymethyl]-4-iodooxolan-3-ol
CID 126638605
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
(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(3,6-dichloroquinolin-7-yl)oxymethyl]oxolane-3,4-diol
CID 126638583
7-[(3aS,4R,6R,6aR)-6-[(E)-2-(3-chloroquinolin-7-yl)ethenyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 126637654

Frequently Asked Questions

What is the IUPAC name of 7-[(2R,5S)-5-[(3-chloroquinolin-7-yl)oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;methanol?
The IUPAC name of 7-[(2R,5S)-5-[(3-chloroquinolin-7-yl)oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;methanol (CID 178089083) is 7-[(2R,5S)-5-[(3-chloroquinolin-7-yl)oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;methanol.
What is the SMILES notation for 7-[(2R,5S)-5-[(3-chloroquinolin-7-yl)oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;methanol?
The canonical SMILES for 7-[(2R,5S)-5-[(3-chloroquinolin-7-yl)oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;methanol is CO.Nc1ncnc2c1ccn2[C@H]1CC[C@@H](COc2ccc3cc(Cl)cnc3c2)O1.
What is the InChIKey of 7-[(2R,5S)-5-[(3-chloroquinolin-7-yl)oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;methanol?
The InChIKey is XDUPFWDBEIDFJB-QVNYQEOOSA-N. The full InChI is InChI=1S/C20H18ClN5O2.CH4O/c21-13-7-12-1-2-14(8-17(12)23-9-13)27-10-15-3-4-18(28-15)26-6-5-16-19(22)24-11-25-20(16)26;1-2/h1-2,5-9,11,15,18H,3-4,10H2,(H2,22,24,25);2H,1H3/t15-,18+;/m0./s1.
What are the key properties of 7-[(2R,5S)-5-[(3-chloroquinolin-7-yl)oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;methanol?
7-[(2R,5S)-5-[(3-chloroquinolin-7-yl)oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;methanol has a molecular weight of 427.89 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R,5S)-5-[(3-chloroquinolin-7-yl)oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;methanol is sourced from PubChem (CID 178089083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).