4-(4-fluoro-2-methylphenyl)-2-(2-morpholin-4-ylethoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C20H20FN5O2 — CID 24875660

IUPAC4-(4-fluoro-2-methylphenyl)-2-(2-morpholin-4-ylethoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCc1cc(F)ccc1-c1nc(OCCN2CCOCC2)nc2[nH]cc(C#N)c12
InChIInChI=1S/C20H20FN5O2/c1-13-10-15(21)2-3-16(13)18-17-14(11-22)12-23-19(17)25-20(24-18)28-9-6-26-4-7-27-8-5-26/h2-3,10,12H,4-9H2,1H3,(H,23,24,25)
InChIKeyYRBIVCMLTKLMBE-UHFFFAOYSA-N
MW381.41 g/mol
LogP2.66
Rot. Bonds5

About 4-(4-fluoro-2-methylphenyl)-2-(2-morpholin-4-ylethoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

4-(4-fluoro-2-methylphenyl)-2-(2-morpholin-4-ylethoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 24875660) has the molecular formula C20H20FN5O2 and a molecular weight of 381.41 g/mol. Its IUPAC name is 4-(4-fluoro-2-methylphenyl)-2-(2-morpholin-4-ylethoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-fluoro-2-methylphenyl)-2-(2-morpholin-4-ylethoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID24875660
Molecular FormulaC20H20FN5O2
Molecular Weight381.41 g/mol
Exact Mass381.16
IUPAC Name4-(4-fluoro-2-methylphenyl)-2-(2-morpholin-4-ylethoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCc1cc(F)ccc1-c1nc(OCCN2CCOCC2)nc2[nH]cc(C#N)c12
InChIInChI=1S/C20H20FN5O2/c1-13-10-15(21)2-3-16(13)18-17-14(11-22)12-23-19(17)25-20(24-18)28-9-6-26-4-7-27-8-5-26/h2-3,10,12H,4-9H2,1H3,(H,23,24,25)
InChIKeyYRBIVCMLTKLMBE-UHFFFAOYSA-N
XLogP2.66
TPSA87.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2-methylphenyl)-2-(2-morpholin-4-ylethoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-fluoro-2-methylphenyl)-2-(2-morpholin-4-ylethoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 24875660) is 4-(4-fluoro-2-methylphenyl)-2-(2-morpholin-4-ylethoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-fluoro-2-methylphenyl)-2-(2-morpholin-4-ylethoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-fluoro-2-methylphenyl)-2-(2-morpholin-4-ylethoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is Cc1cc(F)ccc1-c1nc(OCCN2CCOCC2)nc2[nH]cc(C#N)c12.
What is the InChIKey of 4-(4-fluoro-2-methylphenyl)-2-(2-morpholin-4-ylethoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is YRBIVCMLTKLMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O2/c1-13-10-15(21)2-3-16(13)18-17-14(11-22)12-23-19(17)25-20(24-18)28-9-6-26-4-7-27-8-5-26/h2-3,10,12H,4-9H2,1H3,(H,23,24,25).
What are the key properties of 4-(4-fluoro-2-methylphenyl)-2-(2-morpholin-4-ylethoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
4-(4-fluoro-2-methylphenyl)-2-(2-morpholin-4-ylethoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 381.41 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-2-methylphenyl)-2-(2-morpholin-4-ylethoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 24875660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).