4-(4-fluoro-2-methylphenyl)-2-(2-pyrrolidin-1-ylethoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C20H20FN5O — CID 24875577

IUPAC4-(4-fluoro-2-methylphenyl)-2-(2-pyrrolidin-1-ylethoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCc1cc(F)ccc1-c1nc(OCCN2CCCC2)nc2[nH]cc(C#N)c12
InChIInChI=1S/C20H20FN5O/c1-13-10-15(21)4-5-16(13)18-17-14(11-22)12-23-19(17)25-20(24-18)27-9-8-26-6-2-3-7-26/h4-5,10,12H,2-3,6-9H2,1H3,(H,23,24,25)
InChIKeyDTCKZEBITXDLKH-UHFFFAOYSA-N
MW365.41 g/mol
LogP3.42
Rot. Bonds5

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

4-(4-fluoro-2-methylphenyl)-2-(2-pyrrolidin-1-ylethoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 24875577) has the molecular formula C20H20FN5O and a molecular weight of 365.41 g/mol. Its IUPAC name is 4-(4-fluoro-2-methylphenyl)-2-(2-pyrrolidin-1-ylethoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-fluoro-2-methylphenyl)-2-(2-pyrrolidin-1-ylethoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID24875577
Molecular FormulaC20H20FN5O
Molecular Weight365.41 g/mol
Exact Mass365.17
IUPAC Name4-(4-fluoro-2-methylphenyl)-2-(2-pyrrolidin-1-ylethoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCc1cc(F)ccc1-c1nc(OCCN2CCCC2)nc2[nH]cc(C#N)c12
InChIInChI=1S/C20H20FN5O/c1-13-10-15(21)4-5-16(13)18-17-14(11-22)12-23-19(17)25-20(24-18)27-9-8-26-6-2-3-7-26/h4-5,10,12H,2-3,6-9H2,1H3,(H,23,24,25)
InChIKeyDTCKZEBITXDLKH-UHFFFAOYSA-N
XLogP3.42
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.42
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-pyrrolidin-1-ylethoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-fluoro-2-methylphenyl)-2-(2-pyrrolidin-1-ylethoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 24875577) is 4-(4-fluoro-2-methylphenyl)-2-(2-pyrrolidin-1-ylethoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-fluoro-2-methylphenyl)-2-(2-pyrrolidin-1-ylethoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-fluoro-2-methylphenyl)-2-(2-pyrrolidin-1-ylethoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is Cc1cc(F)ccc1-c1nc(OCCN2CCCC2)nc2[nH]cc(C#N)c12.
What is the InChIKey of 4-(4-fluoro-2-methylphenyl)-2-(2-pyrrolidin-1-ylethoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is DTCKZEBITXDLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O/c1-13-10-15(21)4-5-16(13)18-17-14(11-22)12-23-19(17)25-20(24-18)27-9-8-26-6-2-3-7-26/h4-5,10,12H,2-3,6-9H2,1H3,(H,23,24,25).
What are the key properties of 4-(4-fluoro-2-methylphenyl)-2-(2-pyrrolidin-1-ylethoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
4-(4-fluoro-2-methylphenyl)-2-(2-pyrrolidin-1-ylethoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 365.41 g/mol, XLogP of 3.42, 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-pyrrolidin-1-ylethoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 24875577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).