5-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]thiophene-2-carbonitrile

C22H23N5OS — CID 25256509

IUPAC5-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]thiophene-2-carbonitrile
SMILESCc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1-c1ccc(C#N)s1
InChIInChI=1S/C22H23N5OS/c1-16-15-24-22(26-21(16)20-9-8-19(14-23)29-20)25-17-4-6-18(7-5-17)28-13-12-27-10-2-3-11-27/h4-9,15H,2-3,10-13H2,1H3,(H,24,25,26)
InChIKeyKNQZDAYNKPYAGG-UHFFFAOYSA-N
MW405.53 g/mol
LogP4.60
Rot. Bonds7

About 5-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]thiophene-2-carbonitrile

5-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]thiophene-2-carbonitrile (PubChem CID 25256509) has the molecular formula C22H23N5OS and a molecular weight of 405.53 g/mol. Its IUPAC name is 5-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]thiophene-2-carbonitrile
PubChem CID25256509
Molecular FormulaC22H23N5OS
Molecular Weight405.53 g/mol
Exact Mass405.16
IUPAC Name5-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]thiophene-2-carbonitrile
SMILESCc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1-c1ccc(C#N)s1
InChIInChI=1S/C22H23N5OS/c1-16-15-24-22(26-21(16)20-9-8-19(14-23)29-20)25-17-4-6-18(7-5-17)28-13-12-27-10-2-3-11-27/h4-9,15H,2-3,10-13H2,1H3,(H,24,25,26)
InChIKeyKNQZDAYNKPYAGG-UHFFFAOYSA-N
XLogP4.60
TPSA74.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.53
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]thiophene-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5Z)-5-[[5-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 89192685
5-methyl-4-(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine
CID 25256116
N-tert-butyl-3-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide
CID 164848637
4-N-(4-chlorophenyl)-4-N,5-dimethyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
CID 44815734
5-methyl-4-N-naphthalen-1-yl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
CID 16722731
[5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophen-2-yl]methanol
CID 25260734
N-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;molecular hydrogen
CID 163298223
N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine
CID 42623141
5-methyl-N-[4-(2-piperazin-1-ylethoxy)phenyl]pyrimidin-2-amine
CID 175907010
2-methyl-4-(2-pyrrolidin-1-ylethoxy)benzonitrile
CID 81281553
5-phenyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazol-2-amine
CID 11772958
4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine
CID 165017775

Frequently Asked Questions

What is the IUPAC name of 5-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]thiophene-2-carbonitrile?
The IUPAC name of 5-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]thiophene-2-carbonitrile (CID 25256509) is 5-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]thiophene-2-carbonitrile is Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1-c1ccc(C#N)s1.
What is the InChIKey of 5-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]thiophene-2-carbonitrile?
The InChIKey is KNQZDAYNKPYAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5OS/c1-16-15-24-22(26-21(16)20-9-8-19(14-23)29-20)25-17-4-6-18(7-5-17)28-13-12-27-10-2-3-11-27/h4-9,15H,2-3,10-13H2,1H3,(H,24,25,26).
What are the key properties of 5-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]thiophene-2-carbonitrile?
5-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]thiophene-2-carbonitrile has a molecular weight of 405.53 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]thiophene-2-carbonitrile is sourced from PubChem (CID 25256509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).