4-(4-fluoro-2-methylphenyl)-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C20H18FN5O2 — CID 24875661

IUPAC4-(4-fluoro-2-methylphenyl)-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCc1cc(F)ccc1-c1nc(OCCN2CCCC2=O)nc2[nH]cc(C#N)c12
InChIInChI=1S/C20H18FN5O2/c1-12-9-14(21)4-5-15(12)18-17-13(10-22)11-23-19(17)25-20(24-18)28-8-7-26-6-2-3-16(26)27/h4-5,9,11H,2-3,6-8H2,1H3,(H,23,24,25)
InChIKeyUKSUNKQDSCTMPS-UHFFFAOYSA-N
MW379.40 g/mol
LogP2.95
Rot. Bonds5

About 4-(4-fluoro-2-methylphenyl)-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

4-(4-fluoro-2-methylphenyl)-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 24875661) has the molecular formula C20H18FN5O2 and a molecular weight of 379.40 g/mol. Its IUPAC name is 4-(4-fluoro-2-methylphenyl)-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-fluoro-2-methylphenyl)-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID24875661
Molecular FormulaC20H18FN5O2
Molecular Weight379.40 g/mol
Exact Mass379.14
IUPAC Name4-(4-fluoro-2-methylphenyl)-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCc1cc(F)ccc1-c1nc(OCCN2CCCC2=O)nc2[nH]cc(C#N)c12
InChIInChI=1S/C20H18FN5O2/c1-12-9-14(21)4-5-15(12)18-17-13(10-22)11-23-19(17)25-20(24-18)28-8-7-26-6-2-3-16(26)27/h4-5,9,11H,2-3,6-8H2,1H3,(H,23,24,25)
InChIKeyUKSUNKQDSCTMPS-UHFFFAOYSA-N
XLogP2.95
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2-methylphenyl)-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-fluoro-2-methylphenyl)-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 24875661) is 4-(4-fluoro-2-methylphenyl)-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-fluoro-2-methylphenyl)-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-fluoro-2-methylphenyl)-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is Cc1cc(F)ccc1-c1nc(OCCN2CCCC2=O)nc2[nH]cc(C#N)c12.
What is the InChIKey of 4-(4-fluoro-2-methylphenyl)-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is UKSUNKQDSCTMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O2/c1-12-9-14(21)4-5-15(12)18-17-13(10-22)11-23-19(17)25-20(24-18)28-8-7-26-6-2-3-16(26)27/h4-5,9,11H,2-3,6-8H2,1H3,(H,23,24,25).
What are the key properties of 4-(4-fluoro-2-methylphenyl)-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
4-(4-fluoro-2-methylphenyl)-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 379.40 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-2-methylphenyl)-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 24875661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).