2-methoxyethyl 7-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrrolo[2,3-d]pyrimidine-5-carboxylate

C21H16ClN5O3 — CID 138658683

IUPAC2-methoxyethyl 7-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESCOCCOC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c2ncnc(C#N)c12
InChIInChI=1S/C21H16ClN5O3/c1-29-4-5-30-21(28)16-11-27(20-19(16)18(8-23)25-12-26-20)10-13-2-3-17-14(6-13)7-15(22)9-24-17/h2-3,6-7,9,11-12H,4-5,10H2,1H3
InChIKeyLZZAWJUPHGCZNZ-UHFFFAOYSA-N
MW421.84 g/mol
LogP3.36
Rot. Bonds6

About 2-methoxyethyl 7-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrrolo[2,3-d]pyrimidine-5-carboxylate

2-methoxyethyl 7-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrrolo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 138658683) has the molecular formula C21H16ClN5O3 and a molecular weight of 421.84 g/mol. Its IUPAC name is 2-methoxyethyl 7-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrrolo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 7-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrrolo[2,3-d]pyrimidine-5-carboxylate
PubChem CID138658683
Molecular FormulaC21H16ClN5O3
Molecular Weight421.84 g/mol
Exact Mass421.09
IUPAC Name2-methoxyethyl 7-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESCOCCOC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c2ncnc(C#N)c12
InChIInChI=1S/C21H16ClN5O3/c1-29-4-5-30-21(28)16-11-27(20-19(16)18(8-23)25-12-26-20)10-13-2-3-17-14(6-13)7-15(22)9-24-17/h2-3,6-7,9,11-12H,4-5,10H2,1H3
InChIKeyLZZAWJUPHGCZNZ-UHFFFAOYSA-N
XLogP3.36
TPSA102.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.84
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 7-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrrolo[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of 2-methoxyethyl 7-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrrolo[2,3-d]pyrimidine-5-carboxylate (CID 138658683) is 2-methoxyethyl 7-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrrolo[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for 2-methoxyethyl 7-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrrolo[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for 2-methoxyethyl 7-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrrolo[2,3-d]pyrimidine-5-carboxylate is COCCOC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c2ncnc(C#N)c12.
What is the InChIKey of 2-methoxyethyl 7-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrrolo[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is LZZAWJUPHGCZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O3/c1-29-4-5-30-21(28)16-11-27(20-19(16)18(8-23)25-12-26-20)10-13-2-3-17-14(6-13)7-15(22)9-24-17/h2-3,6-7,9,11-12H,4-5,10H2,1H3.
What are the key properties of 2-methoxyethyl 7-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrrolo[2,3-d]pyrimidine-5-carboxylate?
2-methoxyethyl 7-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrrolo[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 421.84 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 7-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrrolo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 138658683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).