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

C24H26ClN5O3 — CID 145263672

IUPAC7-[(2R,5S)-5-[(E)-2-(3-chloroquinolin-7-yl)ethenyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;propane-2,2-diol
SMILESCC(C)(O)O.Nc1ncnc2c1ccn2[C@H]1CC[C@@H](/C=C/c2ccc3cc(Cl)cnc3c2)O1
InChIInChI=1S/C21H18ClN5O.C3H8O2/c22-15-10-14-3-1-13(9-18(14)24-11-15)2-4-16-5-6-19(28-16)27-8-7-17-20(23)25-12-26-21(17)27;1-3(2,4)5/h1-4,7-12,16,19H,5-6H2,(H2,23,25,26);4-5H,1-2H3/b4-2+;/t16-,19-;/m1./s1
InChIKeyZQKBQUJZEWCAEN-LMFVQWKPSA-N
MW467.96 g/mol
LogP4.31
Rot. Bonds3

About 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

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 (PubChem CID 145263672) has the molecular formula C24H26ClN5O3 and a molecular weight of 467.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[(2R,5S)-5-[(E)-2-(3-chloroquinolin-7-yl)ethenyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;propane-2,2-diol
PubChem CID145263672
Molecular FormulaC24H26ClN5O3
Molecular Weight467.96 g/mol
Exact Mass467.17
IUPAC Name7-[(2R,5S)-5-[(E)-2-(3-chloroquinolin-7-yl)ethenyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;propane-2,2-diol
SMILESCC(C)(O)O.Nc1ncnc2c1ccn2[C@H]1CC[C@@H](/C=C/c2ccc3cc(Cl)cnc3c2)O1
InChIInChI=1S/C21H18ClN5O.C3H8O2/c22-15-10-14-3-1-13(9-18(14)24-11-15)2-4-16-5-6-19(28-16)27-8-7-17-20(23)25-12-26-21(17)27;1-3(2,4)5/h1-4,7-12,16,19H,5-6H2,(H2,23,25,26);4-5H,1-2H3/b4-2+;/t16-,19-;/m1./s1
InChIKeyZQKBQUJZEWCAEN-LMFVQWKPSA-N
XLogP4.31
TPSA119.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.96
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
7-[(2R,5S)-5-[(3-chloroquinolin-7-yl)oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;methanol
CID 178089083
ethane;propane-2,2-diol;7-[3-[(E)-2-quinolin-7-ylethenyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 145263698
(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
1-[(2S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]-1-[4-(trifluoromethyl)phenyl]ethanol
CID 145183384
7-[(2R,5S)-5-(quinolin-3-yloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 166776309
7-[(3aS,4R,6S,6aR)-6-[2-(3-chloroquinolin-7-yl)ethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 126638012
(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-[[(2S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy]-N-methylquinolin-2-amine
CID 166776556
ethanamine;7-[5-(pyrrolidin-1-ylmethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 145365041
7-[(2R,5S)-5-(quinolin-6-yloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 166776326
5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-N-methoxy-N-methyloxolane-2-carboxamide;propane-2,2-diol
CID 145183395

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(O)O.Nc1ncnc2c1ccn2[C@H]1CC[C@@H](/C=C/c2ccc3cc(Cl)cnc3c2)O1.
What is the InChIKey of 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?
The InChIKey is ZQKBQUJZEWCAEN-LMFVQWKPSA-N. The full InChI is InChI=1S/C21H18ClN5O.C3H8O2/c22-15-10-14-3-1-13(9-18(14)24-11-15)2-4-16-5-6-19(28-16)27-8-7-17-20(23)25-12-26-21(17)27;1-3(2,4)5/h1-4,7-12,16,19H,5-6H2,(H2,23,25,26);4-5H,1-2H3/b4-2+;/t16-,19-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 467.96 g/mol, XLogP of 4.31, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145263672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).