methyl 3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzoate

C20H21ClN4O2S — CID 11647366

IUPACmethyl 3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CCC(Nc3ncnc4sc(Cl)cc34)CC2)c1
InChIInChI=1S/C20H21ClN4O2S/c1-27-20(26)14-4-2-3-13(9-14)11-25-7-5-15(6-8-25)24-18-16-10-17(21)28-19(16)23-12-22-18/h2-4,9-10,12,15H,5-8,11H2,1H3,(H,22,23,24)
InChIKeyKOSCCIRSBSGHIW-UHFFFAOYSA-N
MW416.93 g/mol
LogP4.21
Rot. Bonds5

About methyl 3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzoate

methyl 3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzoate (PubChem CID 11647366) has the molecular formula C20H21ClN4O2S and a molecular weight of 416.93 g/mol. Its IUPAC name is methyl 3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzoate
PubChem CID11647366
Molecular FormulaC20H21ClN4O2S
Molecular Weight416.93 g/mol
Exact Mass416.11
IUPAC Namemethyl 3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CCC(Nc3ncnc4sc(Cl)cc34)CC2)c1
InChIInChI=1S/C20H21ClN4O2S/c1-27-20(26)14-4-2-3-13(9-14)11-25-7-5-15(6-8-25)24-18-16-10-17(21)28-19(16)23-12-22-18/h2-4,9-10,12,15H,5-8,11H2,1H3,(H,22,23,24)
InChIKeyKOSCCIRSBSGHIW-UHFFFAOYSA-N
XLogP4.21
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzoate (CID 11647366) is methyl 3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzoate is COC(=O)c1cccc(CN2CCC(Nc3ncnc4sc(Cl)cc34)CC2)c1.
What is the InChIKey of methyl 3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzoate?
The InChIKey is KOSCCIRSBSGHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2S/c1-27-20(26)14-4-2-3-13(9-14)11-25-7-5-15(6-8-25)24-18-16-10-17(21)28-19(16)23-12-22-18/h2-4,9-10,12,15H,5-8,11H2,1H3,(H,22,23,24).
What are the key properties of methyl 3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzoate?
methyl 3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzoate has a molecular weight of 416.93 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 11647366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).