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

C56H62N12O5S3 — CID 157288541

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

tert-butyl 4-[(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate;bis(7-(piperidin-4-ylmethyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one) (PubChem CID 157288541) has the molecular formula C56H62N12O5S3 and a molecular weight of 1079.39 g/mol. Its IUPAC name is tert-butyl 4-[(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate;bis(7-(piperidin-4-ylmethyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one).

Molecular Properties

• Compound Name: tert-butyl 4-[(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate;bis(7-(piperidin-4-ylmethyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one)
• PubChem CID: 157288541
• Molecular Formula: C56H62N12O5S3
• Molecular Weight: 1079.39 g/mol
• Exact Mass: 1078.41
• IUPAC Name: tert-butyl 4-[(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate;bis(7-(piperidin-4-ylmethyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one)
• SMILES: CC(C)(C)OC(=O)N1CCC(Cc2csc3c(=O)[nH]c(-c4ccccn4)nc23)CC1.O=c1[nH]c(-c2ccccn2)nc2c(CC3CCNCC3)csc12.O=c1[nH]c(-c2ccccn2)nc2c(CC3CCNCC3)csc12
• InChI: InChI=1S/C22H26N4O3S.2C17H18N4OS/c1-22(2,3)29-21(28)26-10-7-14(8-11-26)12-15-13-30-18-17(15)24-19(25-20(18)27)16-6-4-5-9-23-16;2*22-17-15-14(20-16(21-17)13-3-1-2-6-19-13)12(10-23-15)9-11-4-7-18-8-5-11/h4-6,9,13-14H,7-8,10-12H2,1-3H3,(H,24,25,27);2*1-3,6,10-11,18H,4-5,7-9H2,(H,20,21,22)
• InChIKey: BANFTKWHXRMMRM-UHFFFAOYSA-N
• XLogP: 9.41
• TPSA: 229.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1079.39
LogP ≤ 5	9.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate;bis(7-(piperidin-4-ylmethyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one)?

The IUPAC name of tert-butyl 4-[(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate;bis(7-(piperidin-4-ylmethyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one) (CID 157288541) is tert-butyl 4-[(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate;bis(7-(piperidin-4-ylmethyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one).

What is the SMILES notation for tert-butyl 4-[(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate;bis(7-(piperidin-4-ylmethyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one)?

The canonical SMILES for tert-butyl 4-[(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate;bis(7-(piperidin-4-ylmethyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one) is CC(C)(C)OC(=O)N1CCC(Cc2csc3c(=O)[nH]c(-c4ccccn4)nc23)CC1.O=c1[nH]c(-c2ccccn2)nc2c(CC3CCNCC3)csc12.O=c1[nH]c(-c2ccccn2)nc2c(CC3CCNCC3)csc12.

What is the InChIKey of tert-butyl 4-[(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate;bis(7-(piperidin-4-ylmethyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one)?

The InChIKey is BANFTKWHXRMMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S.2C17H18N4OS/c1-22(2,3)29-21(28)26-10-7-14(8-11-26)12-15-13-30-18-17(15)24-19(25-20(18)27)16-6-4-5-9-23-16;2*22-17-15-14(20-16(21-17)13-3-1-2-6-19-13)12(10-23-15)9-11-4-7-18-8-5-11/h4-6,9,13-14H,7-8,10-12H2,1-3H3,(H,24,25,27);2*1-3,6,10-11,18H,4-5,7-9H2,(H,20,21,22).

What are the key properties of tert-butyl 4-[(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate;bis(7-(piperidin-4-ylmethyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one)?

tert-butyl 4-[(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate;bis(7-(piperidin-4-ylmethyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one) has a molecular weight of 1079.39 g/mol, XLogP of 9.41, 9 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate;bis(7-(piperidin-4-ylmethyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one) is sourced from PubChem (CID 157288541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).