2-[3-[2-chloro-7-(propoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-1,3-dihydroindene-2-carbonitrile

C26H23ClN4O — CID 126656057

IUPAC2-[3-[2-chloro-7-(propoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-1,3-dihydroindene-2-carbonitrile
SMILESCCCOCn1ccc2c(-c3cccc(C4(C#N)Cc5ccccc5C4)c3)nc(Cl)nc21
InChIInChI=1S/C26H23ClN4O/c1-2-12-32-17-31-11-10-22-23(29-25(27)30-24(22)31)18-8-5-9-21(13-18)26(16-28)14-19-6-3-4-7-20(19)15-26/h3-11,13H,2,12,14-15,17H2,1H3
InChIKeyUNKCMKHXCQHRGY-UHFFFAOYSA-N
MW442.95 g/mol
LogP5.70
Rot. Bonds6

About 2-[3-[2-chloro-7-(propoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-1,3-dihydroindene-2-carbonitrile

2-[3-[2-chloro-7-(propoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-1,3-dihydroindene-2-carbonitrile (PubChem CID 126656057) has the molecular formula C26H23ClN4O and a molecular weight of 442.95 g/mol. Its IUPAC name is 2-[3-[2-chloro-7-(propoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-1,3-dihydroindene-2-carbonitrile.

Molecular Properties

Compound Name2-[3-[2-chloro-7-(propoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-1,3-dihydroindene-2-carbonitrile
PubChem CID126656057
Molecular FormulaC26H23ClN4O
Molecular Weight442.95 g/mol
Exact Mass442.16
IUPAC Name2-[3-[2-chloro-7-(propoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-1,3-dihydroindene-2-carbonitrile
SMILESCCCOCn1ccc2c(-c3cccc(C4(C#N)Cc5ccccc5C4)c3)nc(Cl)nc21
InChIInChI=1S/C26H23ClN4O/c1-2-12-32-17-31-11-10-22-23(29-25(27)30-24(22)31)18-8-5-9-21(13-18)26(16-28)14-19-6-3-4-7-20(19)15-26/h3-11,13H,2,12,14-15,17H2,1H3
InChIKeyUNKCMKHXCQHRGY-UHFFFAOYSA-N
XLogP5.70
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.95
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[3-[2-chloro-7-(propoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-1,3-dihydroindene-2-carbonitrile?
The IUPAC name of 2-[3-[2-chloro-7-(propoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-1,3-dihydroindene-2-carbonitrile (CID 126656057) is 2-[3-[2-chloro-7-(propoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-1,3-dihydroindene-2-carbonitrile.
What is the SMILES notation for 2-[3-[2-chloro-7-(propoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-1,3-dihydroindene-2-carbonitrile?
The canonical SMILES for 2-[3-[2-chloro-7-(propoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-1,3-dihydroindene-2-carbonitrile is CCCOCn1ccc2c(-c3cccc(C4(C#N)Cc5ccccc5C4)c3)nc(Cl)nc21.
What is the InChIKey of 2-[3-[2-chloro-7-(propoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-1,3-dihydroindene-2-carbonitrile?
The InChIKey is UNKCMKHXCQHRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O/c1-2-12-32-17-31-11-10-22-23(29-25(27)30-24(22)31)18-8-5-9-21(13-18)26(16-28)14-19-6-3-4-7-20(19)15-26/h3-11,13H,2,12,14-15,17H2,1H3.
What are the key properties of 2-[3-[2-chloro-7-(propoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-1,3-dihydroindene-2-carbonitrile?
2-[3-[2-chloro-7-(propoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-1,3-dihydroindene-2-carbonitrile has a molecular weight of 442.95 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-chloro-7-(propoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-1,3-dihydroindene-2-carbonitrile is sourced from PubChem (CID 126656057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).