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

C53H56N12O5S3 — CID 157358087

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

tert-butyl 3-[(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)methyl]pyrrolidine-1-carboxylate;bis(2-pyridin-2-yl-7-(pyrrolidin-3-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one) (PubChem CID 157358087) has the molecular formula C53H56N12O5S3 and a molecular weight of 1037.31 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;bis(2-pyridin-2-yl-7-(pyrrolidin-3-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one).

Molecular Properties

• Compound Name: tert-butyl 3-[(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)methyl]pyrrolidine-1-carboxylate;bis(2-pyridin-2-yl-7-(pyrrolidin-3-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one)
• PubChem CID: 157358087
• Molecular Formula: C53H56N12O5S3
• Molecular Weight: 1037.31 g/mol
• Exact Mass: 1036.37
• IUPAC Name: tert-butyl 3-[(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)methyl]pyrrolidine-1-carboxylate;bis(2-pyridin-2-yl-7-(pyrrolidin-3-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one)
• SMILES: CC(C)(C)OC(=O)N1CCC(Cc2csc3c(=O)[nH]c(-c4ccccn4)nc23)C1.O=c1[nH]c(-c2ccccn2)nc2c(CC3CCNC3)csc12.O=c1[nH]c(-c2ccccn2)nc2c(CC3CCNC3)csc12
• InChI: InChI=1S/C21H24N4O3S.2C16H16N4OS/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;2*21-16-14-13(11(9-22-14)7-10-4-6-17-8-10)19-15(20-16)12-3-1-2-5-18-12/h4-6,8,12-13H,7,9-11H2,1-3H3,(H,23,24,26);2*1-3,5,9-10,17H,4,6-8H2,(H,19,20,21)
• InChIKey: BIIAJEVAEWMWJB-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 229.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1037.31
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

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;bis(2-pyridin-2-yl-7-(pyrrolidin-3-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one)?

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;bis(2-pyridin-2-yl-7-(pyrrolidin-3-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one) (CID 157358087) is tert-butyl 3-[(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)methyl]pyrrolidine-1-carboxylate;bis(2-pyridin-2-yl-7-(pyrrolidin-3-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one).

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;bis(2-pyridin-2-yl-7-(pyrrolidin-3-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one)?

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;bis(2-pyridin-2-yl-7-(pyrrolidin-3-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one) is CC(C)(C)OC(=O)N1CCC(Cc2csc3c(=O)[nH]c(-c4ccccn4)nc23)C1.O=c1[nH]c(-c2ccccn2)nc2c(CC3CCNC3)csc12.O=c1[nH]c(-c2ccccn2)nc2c(CC3CCNC3)csc12.

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;bis(2-pyridin-2-yl-7-(pyrrolidin-3-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one)?

The InChIKey is BIIAJEVAEWMWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S.2C16H16N4OS/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;2*21-16-14-13(11(9-22-14)7-10-4-6-17-8-10)19-15(20-16)12-3-1-2-5-18-12/h4-6,8,12-13H,7,9-11H2,1-3H3,(H,23,24,26);2*1-3,5,9-10,17H,4,6-8H2,(H,19,20,21).

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;bis(2-pyridin-2-yl-7-(pyrrolidin-3-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one)?

tert-butyl 3-[(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)methyl]pyrrolidine-1-carboxylate;bis(2-pyridin-2-yl-7-(pyrrolidin-3-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one) has a molecular weight of 1037.31 g/mol, XLogP of 8.24, 9 rotatable bonds, 5 hydrogen bond donors, and 16 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;bis(2-pyridin-2-yl-7-(pyrrolidin-3-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one) is sourced from PubChem (CID 157358087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).