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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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).