4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(2-methylsulfanylethyl)-N-piperidin-4-ylbenzenesulfonamide

C33H46N8O3S2 — CID 118527533

About 4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(2-methylsulfanylethyl)-N-piperidin-4-ylbenzenesulfonamide

4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(2-methylsulfanylethyl)-N-piperidin-4-ylbenzenesulfonamide (PubChem CID 118527533) has the molecular formula C33H46N8O3S2 and a molecular weight of 666.92 g/mol. Its IUPAC name is 4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(2-methylsulfanylethyl)-N-piperidin-4-ylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(2-methylsulfanylethyl)-N-piperidin-4-ylbenzenesulfonamide
• PubChem CID: 118527533
• Molecular Formula: C33H46N8O3S2
• Molecular Weight: 666.92 g/mol
• Exact Mass: 666.31
• IUPAC Name: 4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(2-methylsulfanylethyl)-N-piperidin-4-ylbenzenesulfonamide
• SMILES: CSCCN(C1CCNCC1)S(=O)(=O)c1ccc(-c2cc3cn(-c4ccc(CN(CCCN)CCCN)cc4)c(=O)nc3[nH]2)cc1
• InChI: InChI=1S/C33H46N8O3S2/c1-45-21-20-41(29-12-16-36-17-13-29)46(43,44)30-10-6-26(7-11-30)31-22-27-24-40(33(42)38-32(27)37-31)28-8-4-25(5-9-28)23-39(18-2-14-34)19-3-15-35/h4-11,22,24,29,36H,2-3,12-21,23,34-35H2,1H3,(H,37,38,42)
• InChIKey: VVTZVWYILAARHA-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 155.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.92
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(2-methylsulfanylethyl)-N-piperidin-4-ylbenzenesulfonamide?

The IUPAC name of 4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(2-methylsulfanylethyl)-N-piperidin-4-ylbenzenesulfonamide (CID 118527533) is 4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(2-methylsulfanylethyl)-N-piperidin-4-ylbenzenesulfonamide.

What is the SMILES notation for 4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(2-methylsulfanylethyl)-N-piperidin-4-ylbenzenesulfonamide?

The canonical SMILES for 4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(2-methylsulfanylethyl)-N-piperidin-4-ylbenzenesulfonamide is CSCCN(C1CCNCC1)S(=O)(=O)c1ccc(-c2cc3cn(-c4ccc(CN(CCCN)CCCN)cc4)c(=O)nc3[nH]2)cc1.

What is the InChIKey of 4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(2-methylsulfanylethyl)-N-piperidin-4-ylbenzenesulfonamide?

The InChIKey is VVTZVWYILAARHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N8O3S2/c1-45-21-20-41(29-12-16-36-17-13-29)46(43,44)30-10-6-26(7-11-30)31-22-27-24-40(33(42)38-32(27)37-31)28-8-4-25(5-9-28)23-39(18-2-14-34)19-3-15-35/h4-11,22,24,29,36H,2-3,12-21,23,34-35H2,1H3,(H,37,38,42).

What are the key properties of 4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(2-methylsulfanylethyl)-N-piperidin-4-ylbenzenesulfonamide?

4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(2-methylsulfanylethyl)-N-piperidin-4-ylbenzenesulfonamide has a molecular weight of 666.92 g/mol, XLogP of 2.99, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(2-methylsulfanylethyl)-N-piperidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 118527533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).