ethyl 2-chloro-4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]thieno[2,3-d]pyrimidine-5-carboxylate

C17H17ClN4O3S — CID 170270920

IUPACethyl 2-chloro-4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]thieno[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1csc2nc(Cl)nc(Nc3cccc(C(C)(C)O)n3)c12
InChIInChI=1S/C17H17ClN4O3S/c1-4-25-15(23)9-8-26-14-12(9)13(21-16(18)22-14)20-11-7-5-6-10(19-11)17(2,3)24/h5-8,24H,4H2,1-3H3,(H,19,20,21,22)
InChIKeyAMFBCQQUWFOKDJ-UHFFFAOYSA-N
MW392.87 g/mol
LogP3.89
Rot. Bonds5

About ethyl 2-chloro-4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]thieno[2,3-d]pyrimidine-5-carboxylate

ethyl 2-chloro-4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]thieno[2,3-d]pyrimidine-5-carboxylate (PubChem CID 170270920) has the molecular formula C17H17ClN4O3S and a molecular weight of 392.87 g/mol. Its IUPAC name is ethyl 2-chloro-4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]thieno[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]thieno[2,3-d]pyrimidine-5-carboxylate
PubChem CID170270920
Molecular FormulaC17H17ClN4O3S
Molecular Weight392.87 g/mol
Exact Mass392.07
IUPAC Nameethyl 2-chloro-4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]thieno[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1csc2nc(Cl)nc(Nc3cccc(C(C)(C)O)n3)c12
InChIInChI=1S/C17H17ClN4O3S/c1-4-25-15(23)9-8-26-14-12(9)13(21-16(18)22-14)20-11-7-5-6-10(19-11)17(2,3)24/h5-8,24H,4H2,1-3H3,(H,19,20,21,22)
InChIKeyAMFBCQQUWFOKDJ-UHFFFAOYSA-N
XLogP3.89
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.87
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 2-chloro-4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]thieno[2,3-d]pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 2,4-dichlorothieno[2,3-d]pyrimidine-5-carboxylate
CID 82097838
ethyl 4-amino-2-chlorothieno[2,3-d]pyrimidine-5-carboxylate
CID 82065924
ethyl 2-chloro-4-(diethylamino)thieno[2,3-d]pyrimidine-5-carboxylate
CID 93214001
ethyl 2-chloro-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-5-carboxylate
CID 82065875
ethyl 4-chlorothieno[2,3-d]pyrimidine-5-carboxylate
CID 56687059
ethyl 2-chloro-4-(1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine-5-carboxylate
CID 82065887
ethyl 4-[(2,5-dichloropyrimidin-4-yl)amino]thiophene-3-carboxylate
CID 170553588
ethyl 4-[[3-(trifluoromethyl)phenyl]methylamino]thieno[2,3-d]pyrimidine-5-carboxylate
CID 84556426
ethyl 6-chloro-2-(thiophen-2-ylmethylamino)pyridine-3-carboxylate
CID 168991232
ethyl 4-[(2-methoxycarbonylthiophen-3-yl)amino]thieno[2,3-d]pyrimidine-5-carboxylate
CID 84555309
ethyl 2-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxylate
CID 82338161
ethyl 2-chloro-4-(3-hydroxyanilino)pyrimidine-5-carboxylate
CID 22061051

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]thieno[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-chloro-4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]thieno[2,3-d]pyrimidine-5-carboxylate (CID 170270920) is ethyl 2-chloro-4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]thieno[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-chloro-4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]thieno[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-chloro-4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]thieno[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1csc2nc(Cl)nc(Nc3cccc(C(C)(C)O)n3)c12.
What is the InChIKey of ethyl 2-chloro-4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]thieno[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is AMFBCQQUWFOKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O3S/c1-4-25-15(23)9-8-26-14-12(9)13(21-16(18)22-14)20-11-7-5-6-10(19-11)17(2,3)24/h5-8,24H,4H2,1-3H3,(H,19,20,21,22).
What are the key properties of ethyl 2-chloro-4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]thieno[2,3-d]pyrimidine-5-carboxylate?
ethyl 2-chloro-4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]thieno[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 392.87 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]thieno[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 170270920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).