(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)methyl 7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate

C17H18N4O2S — CID 155959126

IUPAC(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)methyl 7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate
SMILESCC1(C)CCc2nc(COC(=O)c3ncnc4[nH]ccc34)sc2C1
InChIInChI=1S/C17H18N4O2S/c1-17(2)5-3-11-12(7-17)24-13(21-11)8-23-16(22)14-10-4-6-18-15(10)20-9-19-14/h4,6,9H,3,5,7-8H2,1-2H3,(H,18,19,20)
InChIKeyUXUCQYYWVSBRDN-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.29
Rot. Bonds3

About (6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)methyl 7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate

(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)methyl 7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate (PubChem CID 155959126) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is (6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)methyl 7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate.

Molecular Properties

Compound Name(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)methyl 7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate
PubChem CID155959126
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)methyl 7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate
SMILESCC1(C)CCc2nc(COC(=O)c3ncnc4[nH]ccc34)sc2C1
InChIInChI=1S/C17H18N4O2S/c1-17(2)5-3-11-12(7-17)24-13(21-11)8-23-16(22)14-10-4-6-18-15(10)20-9-19-14/h4,6,9H,3,5,7-8H2,1-2H3,(H,18,19,20)
InChIKeyUXUCQYYWVSBRDN-UHFFFAOYSA-N
XLogP3.29
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)methyl 7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate 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-chloroethyl 7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate
CID 67204102
N-(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)acetamide
CID 144882024
2-(5-amino-1,3,4-thiadiazol-2-yl)-1-[11-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-8,11-diazatricyclo[4.3.3.01,6]dodecan-8-yl]ethanone
CID 154850850
6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-amine
CID 13253394
(5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-2-yl)methanamine
CID 83847715
N-[[1-(1,2,4-thiadiazol-5-ylamino)cyclobutyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
CID 166336931
N-(2-carbamoylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
CID 166336925
4-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)amino]-2-ethyl-4-oxobutanoic acid
CID 166335415
2-[1,1-dioxo-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]thian-4-yl]-N-ethylacetamide
CID 167617529
4-(3-methylbut-1-en-2-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 11644053
N-(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)-8-oxo-6,7-dihydro-5H-indolizine-5-carboxamide
CID 128766465
4-(aminomethyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 24967491

Frequently Asked Questions

What is the IUPAC name of (6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)methyl 7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate?
The IUPAC name of (6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)methyl 7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate (CID 155959126) is (6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)methyl 7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate.
What is the SMILES notation for (6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)methyl 7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate?
The canonical SMILES for (6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)methyl 7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate is CC1(C)CCc2nc(COC(=O)c3ncnc4[nH]ccc34)sc2C1.
What is the InChIKey of (6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)methyl 7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate?
The InChIKey is UXUCQYYWVSBRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-17(2)5-3-11-12(7-17)24-13(21-11)8-23-16(22)14-10-4-6-18-15(10)20-9-19-14/h4,6,9H,3,5,7-8H2,1-2H3,(H,18,19,20).
What are the key properties of (6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)methyl 7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate?
(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)methyl 7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate has a molecular weight of 342.42 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)methyl 7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate is sourced from PubChem (CID 155959126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).