4-(cyclopentylamino)-2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C21H22FN7O2S — CID 155691509

IUPAC4-(cyclopentylamino)-2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESN#Cc1c[nH]c2nc(Nc3ccc(N4CCCS4(=O)=O)c(F)c3)nc(NC3CCCC3)c12
InChIInChI=1S/C21H22FN7O2S/c22-16-10-15(6-7-17(16)29-8-3-9-32(29,30)31)26-21-27-19-18(13(11-23)12-24-19)20(28-21)25-14-4-1-2-5-14/h6-7,10,12,14H,1-5,8-9H2,(H3,24,25,26,27,28)
InChIKeySJUPDTHFEGKJAM-UHFFFAOYSA-N
MW455.52 g/mol
LogP3.61
Rot. Bonds5

About 4-(cyclopentylamino)-2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

4-(cyclopentylamino)-2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 155691509) has the molecular formula C21H22FN7O2S and a molecular weight of 455.52 g/mol. Its IUPAC name is 4-(cyclopentylamino)-2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(cyclopentylamino)-2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID155691509
Molecular FormulaC21H22FN7O2S
Molecular Weight455.52 g/mol
Exact Mass455.15
IUPAC Name4-(cyclopentylamino)-2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESN#Cc1c[nH]c2nc(Nc3ccc(N4CCCS4(=O)=O)c(F)c3)nc(NC3CCCC3)c12
InChIInChI=1S/C21H22FN7O2S/c22-16-10-15(6-7-17(16)29-8-3-9-32(29,30)31)26-21-27-19-18(13(11-23)12-24-19)20(28-21)25-14-4-1-2-5-14/h6-7,10,12,14H,1-5,8-9H2,(H3,24,25,26,27,28)
InChIKeySJUPDTHFEGKJAM-UHFFFAOYSA-N
XLogP3.61
TPSA126.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-(cyclopentylamino)-2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopentylamino)-2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 4-(cyclopentylamino)-2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 155691509) is 4-(cyclopentylamino)-2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(cyclopentylamino)-2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(cyclopentylamino)-2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is N#Cc1c[nH]c2nc(Nc3ccc(N4CCCS4(=O)=O)c(F)c3)nc(NC3CCCC3)c12.
What is the InChIKey of 4-(cyclopentylamino)-2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is SJUPDTHFEGKJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O2S/c22-16-10-15(6-7-17(16)29-8-3-9-32(29,30)31)26-21-27-19-18(13(11-23)12-24-19)20(28-21)25-14-4-1-2-5-14/h6-7,10,12,14H,1-5,8-9H2,(H3,24,25,26,27,28).
What are the key properties of 4-(cyclopentylamino)-2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
4-(cyclopentylamino)-2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 455.52 g/mol, XLogP of 3.61, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopentylamino)-2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 155691509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).