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

C22H26N4O3S — CID 137429919

IUPACtert-butyl 3-[(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Cc2csc3c(=O)[nH]c(-c4ccccn4)nc23)C1
InChIInChI=1S/C22H26N4O3S/c1-22(2,3)29-21(28)26-10-6-7-14(12-26)11-15-13-30-18-17(15)24-19(25-20(18)27)16-8-4-5-9-23-16/h4-5,8-9,13-14H,6-7,10-12H2,1-3H3,(H,24,25,27)
InChIKeySPBZYWSDGKBKKV-UHFFFAOYSA-N
MW426.54 g/mol
LogP4.24
Rot. Bonds3

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

tert-butyl 3-[(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate (PubChem CID 137429919) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is tert-butyl 3-[(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate
PubChem CID137429919
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Nametert-butyl 3-[(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Cc2csc3c(=O)[nH]c(-c4ccccn4)nc23)C1
InChIInChI=1S/C22H26N4O3S/c1-22(2,3)29-21(28)26-10-6-7-14(12-26)11-15-13-30-18-17(15)24-19(25-20(18)27)16-8-4-5-9-23-16/h4-5,8-9,13-14H,6-7,10-12H2,1-3H3,(H,24,25,27)
InChIKeySPBZYWSDGKBKKV-UHFFFAOYSA-N
XLogP4.24
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.24
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]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate (CID 137429919) is tert-butyl 3-[(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)methyl]piperidine-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]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(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]piperidine-1-carboxylate?
The InChIKey is SPBZYWSDGKBKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-22(2,3)29-21(28)26-10-6-7-14(12-26)11-15-13-30-18-17(15)24-19(25-20(18)27)16-8-4-5-9-23-16/h4-5,8-9,13-14H,6-7,10-12H2,1-3H3,(H,24,25,27).
What are the key properties of tert-butyl 3-[(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate?
tert-butyl 3-[(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate has a molecular weight of 426.54 g/mol, XLogP of 4.24, 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]piperidine-1-carboxylate is sourced from PubChem (CID 137429919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).