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

C18H10ClN5O2 — CID 134178821

IUPAC7-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrrolo[2,3-d]pyrimidine-5-carboxylic acid
SMILESN#Cc1ncnc2c1c(C(=O)O)cn2Cc1ccc2ncc(Cl)cc2c1
InChIInChI=1S/C18H10ClN5O2/c19-12-4-11-3-10(1-2-14(11)21-6-12)7-24-8-13(18(25)26)16-15(5-20)22-9-23-17(16)24/h1-4,6,8-9H,7H2,(H,25,26)
InChIKeyQXROCDLZOJUPHL-UHFFFAOYSA-N
MW363.76 g/mol
LogP3.25
Rot. Bonds3

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

7-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrrolo[2,3-d]pyrimidine-5-carboxylic acid (PubChem CID 134178821) has the molecular formula C18H10ClN5O2 and a molecular weight of 363.76 g/mol. Its IUPAC name is 7-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrrolo[2,3-d]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name7-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrrolo[2,3-d]pyrimidine-5-carboxylic acid
PubChem CID134178821
Molecular FormulaC18H10ClN5O2
Molecular Weight363.76 g/mol
Exact Mass363.05
IUPAC Name7-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrrolo[2,3-d]pyrimidine-5-carboxylic acid
SMILESN#Cc1ncnc2c1c(C(=O)O)cn2Cc1ccc2ncc(Cl)cc2c1
InChIInChI=1S/C18H10ClN5O2/c19-12-4-11-3-10(1-2-14(11)21-6-12)7-24-8-13(18(25)26)16-15(5-20)22-9-23-17(16)24/h1-4,6,8-9H,7H2,(H,25,26)
InChIKeyQXROCDLZOJUPHL-UHFFFAOYSA-N
XLogP3.25
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.76
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The IUPAC name of 7-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrrolo[2,3-d]pyrimidine-5-carboxylic acid (CID 134178821) is 7-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrrolo[2,3-d]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 7-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The canonical SMILES for 7-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrrolo[2,3-d]pyrimidine-5-carboxylic acid is N#Cc1ncnc2c1c(C(=O)O)cn2Cc1ccc2ncc(Cl)cc2c1.
What is the InChIKey of 7-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The InChIKey is QXROCDLZOJUPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClN5O2/c19-12-4-11-3-10(1-2-14(11)21-6-12)7-24-8-13(18(25)26)16-15(5-20)22-9-23-17(16)24/h1-4,6,8-9H,7H2,(H,25,26).
What are the key properties of 7-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
7-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrrolo[2,3-d]pyrimidine-5-carboxylic acid has a molecular weight of 363.76 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrrolo[2,3-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 134178821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).