ethyl 5-[[2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]thiophene-2-carboxylate

C18H18N6O2S — CID 155280512

IUPACethyl 5-[[2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(Cn2ccc3cnc(Nc4cnn(C)c4)nc32)s1
InChIInChI=1S/C18H18N6O2S/c1-3-26-17(25)15-5-4-14(27-15)11-24-7-6-12-8-19-18(22-16(12)24)21-13-9-20-23(2)10-13/h4-10H,3,11H2,1-2H3,(H,19,21,22)
InChIKeyBTXNDAOKNVHBQR-UHFFFAOYSA-N
MW382.45 g/mol
LogP3.19
Rot. Bonds6

About ethyl 5-[[2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]thiophene-2-carboxylate

ethyl 5-[[2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]thiophene-2-carboxylate (PubChem CID 155280512) has the molecular formula C18H18N6O2S and a molecular weight of 382.45 g/mol. Its IUPAC name is ethyl 5-[[2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]thiophene-2-carboxylate
PubChem CID155280512
Molecular FormulaC18H18N6O2S
Molecular Weight382.45 g/mol
Exact Mass382.12
IUPAC Nameethyl 5-[[2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(Cn2ccc3cnc(Nc4cnn(C)c4)nc32)s1
InChIInChI=1S/C18H18N6O2S/c1-3-26-17(25)15-5-4-14(27-15)11-24-7-6-12-8-19-18(22-16(12)24)21-13-9-20-23(2)10-13/h4-10H,3,11H2,1-2H3,(H,19,21,22)
InChIKeyBTXNDAOKNVHBQR-UHFFFAOYSA-N
XLogP3.19
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 5-[[2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]thiophene-2-carboxylate with MolForge

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Related Compounds

Ethyl 3-methyl-1-pyridin-2-yl-6-thiophen-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate
CID 3583690
Methyl 3-[4-[[6-(methylamino)-3-(6-piperazin-1-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]triazol-1-yl]thiophene-2-carboxylate
CID 145978300
ethyl 4-((7-(thiophen-3-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino)benzoate
CID 155280551
methyl 4-((2-(6-(thiophen-2-yl)-1H-imidazo[1,2-b]pyrazol-1-yl)ethyl)carbamoyl)benzoate
CID 76148397
N-[5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]methyl]triazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide
CID 170733871
N-[5-[6-[[5-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]methyl]-2,5-dihydro-1H-diazepin-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide
CID 170733925
(8-Methylimidazo[1,2-a]pyridin-2-yl)methyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 16569313
Methyl 2-[[4-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]pyrazol-1-yl]methyl]benzoate
CID 19402476
N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 51334625
3-(6-Aminopurin-9-yl)propyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 56187709
4-fluoro-N-[1-(imidazo[1,2-a]pyridin-2-ylmethyl)pyrazol-4-yl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 56326282
(2,2,2-trifluoroacetyl) 5-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]thiophene-2-carboxylate
CID 152464410

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-[[2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]thiophene-2-carboxylate (CID 155280512) is ethyl 5-[[2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[[2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]thiophene-2-carboxylate is CCOC(=O)c1ccc(Cn2ccc3cnc(Nc4cnn(C)c4)nc32)s1.
What is the InChIKey of ethyl 5-[[2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]thiophene-2-carboxylate?
The InChIKey is BTXNDAOKNVHBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2S/c1-3-26-17(25)15-5-4-14(27-15)11-24-7-6-12-8-19-18(22-16(12)24)21-13-9-20-23(2)10-13/h4-10H,3,11H2,1-2H3,(H,19,21,22).
What are the key properties of ethyl 5-[[2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]thiophene-2-carboxylate?
ethyl 5-[[2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]thiophene-2-carboxylate has a molecular weight of 382.45 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 155280512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).