tert-butyl 3-[(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)methyl]pyrrolidine-1-carboxylate

C21H24N4O3S — CID 137429929

IUPACtert-butyl 3-[(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2csc3c(=O)[nH]c(-c4ccccn4)nc23)C1
InChIInChI=1S/C21H24N4O3S/c1-21(2,3)28-20(27)25-9-7-13(11-25)10-14-12-29-17-16(14)23-18(24-19(17)26)15-6-4-5-8-22-15/h4-6,8,12-13H,7,9-11H2,1-3H3,(H,23,24,26)
InChIKeyVIMZCWQRVMSEOD-UHFFFAOYSA-N
MW412.52 g/mol
LogP3.85
Rot. Bonds3

About tert-butyl 3-[(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 137429929) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is tert-butyl 3-[(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID137429929
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Nametert-butyl 3-[(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2csc3c(=O)[nH]c(-c4ccccn4)nc23)C1
InChIInChI=1S/C21H24N4O3S/c1-21(2,3)28-20(27)25-9-7-13(11-25)10-14-12-29-17-16(14)23-18(24-19(17)26)15-6-4-5-8-22-15/h4-6,8,12-13H,7,9-11H2,1-3H3,(H,23,24,26)
InChIKeyVIMZCWQRVMSEOD-UHFFFAOYSA-N
XLogP3.85
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)methyl]pyrrolidine-1-carboxylate (CID 137429929) is tert-butyl 3-[(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cc2csc3c(=O)[nH]c(-c4ccccn4)nc23)C1.
What is the InChIKey of tert-butyl 3-[(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is VIMZCWQRVMSEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-21(2,3)28-20(27)25-9-7-13(11-25)10-14-12-29-17-16(14)23-18(24-19(17)26)15-6-4-5-8-22-15/h4-6,8,12-13H,7,9-11H2,1-3H3,(H,23,24,26).
What are the key properties of tert-butyl 3-[(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 412.52 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 137429929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).