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

C20H22FN5S — CID 24875665

IUPAC2-[2-(diethylamino)ethylsulfanyl]-4-(4-fluoro-2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCCN(CC)CCSc1nc(-c2ccc(F)cc2C)c2c(C#N)c[nH]c2n1
InChIInChI=1S/C20H22FN5S/c1-4-26(5-2)8-9-27-20-24-18(16-7-6-15(21)10-13(16)3)17-14(11-22)12-23-19(17)25-20/h6-7,10,12H,4-5,8-9H2,1-3H3,(H,23,24,25)
InChIKeyCFWNANUSMXOOOE-UHFFFAOYSA-N
MW383.50 g/mol
LogP4.38
Rot. Bonds7

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

2-[2-(diethylamino)ethylsulfanyl]-4-(4-fluoro-2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 24875665) has the molecular formula C20H22FN5S and a molecular weight of 383.50 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethylsulfanyl]-4-(4-fluoro-2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-(diethylamino)ethylsulfanyl]-4-(4-fluoro-2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID24875665
Molecular FormulaC20H22FN5S
Molecular Weight383.50 g/mol
Exact Mass383.16
IUPAC Name2-[2-(diethylamino)ethylsulfanyl]-4-(4-fluoro-2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCCN(CC)CCSc1nc(-c2ccc(F)cc2C)c2c(C#N)c[nH]c2n1
InChIInChI=1S/C20H22FN5S/c1-4-26(5-2)8-9-27-20-24-18(16-7-6-15(21)10-13(16)3)17-14(11-22)12-23-19(17)25-20/h6-7,10,12H,4-5,8-9H2,1-3H3,(H,23,24,25)
InChIKeyCFWNANUSMXOOOE-UHFFFAOYSA-N
XLogP4.38
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)ethylsulfanyl]-4-(4-fluoro-2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-(diethylamino)ethylsulfanyl]-4-(4-fluoro-2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 24875665) is 2-[2-(diethylamino)ethylsulfanyl]-4-(4-fluoro-2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-(diethylamino)ethylsulfanyl]-4-(4-fluoro-2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-(diethylamino)ethylsulfanyl]-4-(4-fluoro-2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is CCN(CC)CCSc1nc(-c2ccc(F)cc2C)c2c(C#N)c[nH]c2n1.
What is the InChIKey of 2-[2-(diethylamino)ethylsulfanyl]-4-(4-fluoro-2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is CFWNANUSMXOOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5S/c1-4-26(5-2)8-9-27-20-24-18(16-7-6-15(21)10-13(16)3)17-14(11-22)12-23-19(17)25-20/h6-7,10,12H,4-5,8-9H2,1-3H3,(H,23,24,25).
What are the key properties of 2-[2-(diethylamino)ethylsulfanyl]-4-(4-fluoro-2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
2-[2-(diethylamino)ethylsulfanyl]-4-(4-fluoro-2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 383.50 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)ethylsulfanyl]-4-(4-fluoro-2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 24875665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).