2-[(2-iodo-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]-1,3-benzothiazole

C18H16IN5S — CID 130246570

IUPAC2-[(2-iodo-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]-1,3-benzothiazole
SMILESIc1nc(N2CCCC2)c2ccn(Cc3nc4ccccc4s3)c2n1
InChIInChI=1S/C18H16IN5S/c19-18-21-16(23-8-3-4-9-23)12-7-10-24(17(12)22-18)11-15-20-13-5-1-2-6-14(13)25-15/h1-2,5-7,10H,3-4,8-9,11H2
InChIKeyDICWYYBHDDITHL-UHFFFAOYSA-N
MW461.33 g/mol
LogP4.29
Rot. Bonds3

About 2-[(2-iodo-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]-1,3-benzothiazole

2-[(2-iodo-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]-1,3-benzothiazole (PubChem CID 130246570) has the molecular formula C18H16IN5S and a molecular weight of 461.33 g/mol. Its IUPAC name is 2-[(2-iodo-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(2-iodo-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]-1,3-benzothiazole
PubChem CID130246570
Molecular FormulaC18H16IN5S
Molecular Weight461.33 g/mol
Exact Mass461.02
IUPAC Name2-[(2-iodo-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]-1,3-benzothiazole
SMILESIc1nc(N2CCCC2)c2ccn(Cc3nc4ccccc4s3)c2n1
InChIInChI=1S/C18H16IN5S/c19-18-21-16(23-8-3-4-9-23)12-7-10-24(17(12)22-18)11-15-20-13-5-1-2-6-14(13)25-15/h1-2,5-7,10H,3-4,8-9,11H2
InChIKeyDICWYYBHDDITHL-UHFFFAOYSA-N
XLogP4.29
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.33
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-[(2-iodo-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]-1,3-benzothiazole 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

2-[(4-fluoroindol-1-yl)methyl]-1,3-benzothiazole
CID 104632094
3-(1,3-benzothiazol-2-ylmethyl)quinazolin-4-one
CID 2362738
2-[[4-[2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]methyl]-1,3-benzothiazole
CID 17448522
2-[[3-(bromomethyl)piperidin-1-yl]methyl]-1,3-benzothiazole
CID 104632056
1-(1,3-benzothiazol-2-ylmethyl)-5-bromopyrrole-3-carboxylic acid
CID 104631356
1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxylic acid
CID 18526453
4-[[9-(1,3-benzothiazol-2-ylmethyl)-6-pyrrolidin-1-ylpurin-2-yl]amino]-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 130246240
1-(1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carbonitrile
CID 104631037
2-[[2-(chloromethyl)piperidin-1-yl]methyl]-1,3-benzothiazole
CID 104631990
[1-(1,3-benzothiazol-2-ylmethyl)indol-7-yl]methanol
CID 102912323
[1-(1,3-benzothiazol-2-ylmethyl)indol-5-yl]methanol
CID 102912903
2-[(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1,3-benzothiazole
CID 17481056

Frequently Asked Questions

What is the IUPAC name of 2-[(2-iodo-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]-1,3-benzothiazole?
The IUPAC name of 2-[(2-iodo-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]-1,3-benzothiazole (CID 130246570) is 2-[(2-iodo-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(2-iodo-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(2-iodo-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]-1,3-benzothiazole is Ic1nc(N2CCCC2)c2ccn(Cc3nc4ccccc4s3)c2n1.
What is the InChIKey of 2-[(2-iodo-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]-1,3-benzothiazole?
The InChIKey is DICWYYBHDDITHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16IN5S/c19-18-21-16(23-8-3-4-9-23)12-7-10-24(17(12)22-18)11-15-20-13-5-1-2-6-14(13)25-15/h1-2,5-7,10H,3-4,8-9,11H2.
What are the key properties of 2-[(2-iodo-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]-1,3-benzothiazole?
2-[(2-iodo-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]-1,3-benzothiazole has a molecular weight of 461.33 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-iodo-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]-1,3-benzothiazole is sourced from PubChem (CID 130246570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).